(3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid

C40H59N3O5 — CID 162643250

IUPAC(3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid
SMILESCC(C)NC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N[C@H](CC(=O)O)Cc4c[nH]c5ccccc45)CC[C@@H]32)C1
InChIInChI=1S/C40H59N3O5/c1-24(2)42-38(47)48-29-16-18-39(4)27(21-29)11-12-31-33-14-13-32(40(33,5)19-17-34(31)39)25(3)10-15-36(44)43-28(22-37(45)46)20-26-23-41-35-9-7-6-8-30(26)35/h6-9,23-25,27-29,31-34,41H,10-22H2,1-5H3,(H,42,47)(H,43,44)(H,45,46)/t25-,27-,28+,29-,31+,32-,33+,34+,39+,40-/m1/s1
InChIKeyGGJMOJQQOWJUIM-WZYCFLAOSA-N
MW661.93 g/mol
LogP8.25
Rot. Bonds11

About (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid

(3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid (PubChem CID 162643250) has the molecular formula C40H59N3O5 and a molecular weight of 661.93 g/mol. Its IUPAC name is (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid
PubChem CID162643250
Molecular FormulaC40H59N3O5
Molecular Weight661.93 g/mol
Exact Mass661.45
IUPAC Name(3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid
SMILESCC(C)NC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N[C@H](CC(=O)O)Cc4c[nH]c5ccccc45)CC[C@@H]32)C1
InChIInChI=1S/C40H59N3O5/c1-24(2)42-38(47)48-29-16-18-39(4)27(21-29)11-12-31-33-14-13-32(40(33,5)19-17-34(31)39)25(3)10-15-36(44)43-28(22-37(45)46)20-26-23-41-35-9-7-6-8-30(26)35/h6-9,23-25,27-29,31-34,41H,10-22H2,1-5H3,(H,42,47)(H,43,44)(H,45,46)/t25-,27-,28+,29-,31+,32-,33+,34+,39+,40-/m1/s1
InChIKeyGGJMOJQQOWJUIM-WZYCFLAOSA-N
XLogP8.25
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.93
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid?
The IUPAC name of (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid (CID 162643250) is (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid is CC(C)NC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N[C@H](CC(=O)O)Cc4c[nH]c5ccccc45)CC[C@@H]32)C1.
What is the InChIKey of (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid?
The InChIKey is GGJMOJQQOWJUIM-WZYCFLAOSA-N. The full InChI is InChI=1S/C40H59N3O5/c1-24(2)42-38(47)48-29-16-18-39(4)27(21-29)11-12-31-33-14-13-32(40(33,5)19-17-34(31)39)25(3)10-15-36(44)43-28(22-37(45)46)20-26-23-41-35-9-7-6-8-30(26)35/h6-9,23-25,27-29,31-34,41H,10-22H2,1-5H3,(H,42,47)(H,43,44)(H,45,46)/t25-,27-,28+,29-,31+,32-,33+,34+,39+,40-/m1/s1.
What are the key properties of (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid?
(3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid has a molecular weight of 661.93 g/mol, XLogP of 8.25, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 162643250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).