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ANALYTICAL

1 BioAnalytical Methods

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1 BioAnalytical Methods

Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Nerofe, Chembl4297308

Molecular Formula

C₉₆H₁₂₉N₂₁O₂₀

Molecular Weight

1897.2 g/mol

InChI Key

FNQVICDIQNFNHD-NBFSZNPRSA-N

1 2D Structure

Nerofe

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid

2.1.2 InChI

InChI=1S/C96H129N21O20/c1-52(2)41-71(85(126)110-74(46-59-49-103-66-31-17-14-28-62(59)66)88(129)106-69(36-37-79(121)122)84(125)105-68(34-21-39-101-96(99)100)83(124)107-70(95(136)137)33-19-20-38-97)111-92(133)81(55(6)120)116-90(131)77(51-118)114-91(132)78-35-22-40-117(78)94(135)76(42-53(3)4)113-87(128)72(43-56-23-9-7-10-24-56)109-86(127)73(44-57-25-11-8-12-26-57)112-93(134)80(54(5)119)115-89(130)75(47-60-50-104-67-32-18-15-29-63(60)67)108-82(123)64(98)45-58-48-102-65-30-16-13-27-61(58)65/h7-18,23-32,48-50,52-55,64,68-78,80-81,102-104,118-120H,19-22,33-47,51,97-98H2,1-6H3,(H,105,125)(H,106,129)(H,107,124)(H,108,123)(H,109,127)(H,110,126)(H,111,133)(H,112,134)(H,113,128)(H,114,132)(H,115,130)(H,116,131)(H,121,122)(H,136,137)(H4,99,100,101)/t54?,55?,64-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-,81-/m1/s1

2.1.3 InChI Key

FNQVICDIQNFNHD-NBFSZNPRSA-N

2.1.4 Canonical SMILES

CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C3CCCN3C(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)C(CC6=CNC7=CC=CC=C76)NC(=O)C(CC8=CNC9=CC=CC=C98)N

2.1.5 Isomeric SMILES

CC(C)C[C@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)O)NC(=O)[C@@H](C(C)O)NC(=O)[C@@H](CO)NC(=O)[C@H]3CCCN3C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)[C@@H](C(C)O)NC(=O)[C@@H](CC6=CNC7=CC=CC=C76)NC(=O)[C@@H](CC8=CNC9=CC=CC=C98)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Nerofe

2. Tcapf, Human

3. Tumor-cells Apoptosis Factor, Human

2.2.2 Depositor-Supplied Synonyms

1. Nerofe

2. Chembl4297308

2.3 Create Date

2017-04-16

3 Chemical and Physical Properties

Molecular Formula	C₉₆H₁₂₉N₂₁O₂₀
Molecular Weight	1897.2 g/mol
XLogP3	-1.2
Hydrogen Bond Donor Count	25
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	55
Exact Mass	1896.97563042 g/mol
Monoisotopic Mass	1895.97227559 g/mol
Topological Polar Surface Area	666 Å²
Heavy Atom Count	137
Formal Charge	0
Complexity	4010
Isotope Atom Count	0
Defined Atom Stereocenter Count	14
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1