1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

2.1.2 InChI

InChI=1S/C39H67N5O6/c1-13-27(6)35(43(10)39(48)33(25(2)3)41-38(47)34(26(4)5)42(8)9)31(49-11)24-32(45)44-23-17-20-30(44)36(50-12)28(7)37(46)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-31,33-36H,13,17,20-24H2,1-12H3,(H,40,46)(H,41,47)/t27-,28-,30+,31-,33+,34-,35+,36-/m1/s1

2.1.3 InChI Key

DZMVCVHATYROOS-GMVCSKOMSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NCCC2=CC=CC=C2)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C

2.1.5 Isomeric SMILES

CC[C@@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)NCCC2=CC=CC=C2)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)N(C)C

2.2 Create Date

2013-02-04

3 Chemical and Physical Properties

Molecular Formula	C₃₉H₆₇N₅O₆
Molecular Weight	702.0 g/mol
XLogP3	5.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	20
Exact Mass	701.50913487 g/mol
Monoisotopic Mass	701.50913487 g/mol
Topological Polar Surface Area	121 A^2
Heavy Atom Count	50
Formal Charge	0
Complexity	1060
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Soblidotin

Soblidotin

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