1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[[(2R)-2-amino-3-(1-methoxycarbonylindol-3-yl)propanoyl]-[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]hexanoic acid

2.1.2 InChI

InChI=1S/C34H51N5O7/c1-8-9-16-28(31(42)43)39(29(40)25(35)18-23-20-37(33(45)46-7)27-17-11-10-15-24(23)27)30(41)26(19-34(4,5)6)36-32(44)38-21(2)13-12-14-22(38)3/h10-11,15,17,20-22,25-26,28H,8-9,12-14,16,18-19,35H2,1-7H3,(H,36,44)(H,42,43)/t21-,22+,25-,26+,28-/m1/s1

2.1.3 InChI Key

LNGMSNLRAISCCZ-IITZRFRKSA-N

2.1.4 Canonical SMILES

CCCCC(C(=O)O)N(C(=O)C(CC1=CN(C2=CC=CC=C21)C(=O)OC)N)C(=O)C(CC(C)(C)C)NC(=O)N3C(CCCC3C)C

2.1.5 Isomeric SMILES

CCCC[C@H](C(=O)O)N(C(=O)[C@@H](CC1=CN(C2=CC=CC=C21)C(=O)OC)N)C(=O)[C@H](CC(C)(C)C)NC(=O)N3[C@@H](CCC[C@@H]3C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Gtpl1010

2. Schembl18429752

3. Zinc65731199

4. Q27075467

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₅₁N₅O₇
Molecular Weight	641.8 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	13
Exact Mass	641.37884898 g/mol
Monoisotopic Mass	641.37884898 g/mol
Topological Polar Surface Area	164 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	1080
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

LNGMSNLRAISCCZ-IITZRFRKSA-N

LNGMSNLRAISCCZ-IITZRFRKSA-N

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