(3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-(ethylcarbamoyloxy)-10,13-dimethyl-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

C39H57N3O5 — CID 162659261

IUPAC(3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-(ethylcarbamoyloxy)-10,13-dimethyl-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
SMILESCCNC(=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/C39H57N3O5/c1-5-40-37(46)47-28-16-18-38(3)26(21-28)11-12-30-32-14-13-31(39(32,4)19-17-33(30)38)24(2)10-15-35(43)42-27(22-36(44)45)20-25-23-41-34-9-7-6-8-29(25)34/h6-9,23-24,26-28,30-33,41H,5,10-22H2,1-4H3,(H,40,46)(H,42,43)(H,44,45)/t24-,26-,27+,28-,30+,31-,32+,33+,38+,39-/m1/s1
InChIKeyJZDJKWCLKGBXIC-LRVDEVEJSA-N
MW647.90 g/mol
LogP7.86
Rot. Bonds11

About (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-(ethylcarbamoyloxy)-10,13-dimethyl-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)-3-(ethylcarbamoyloxy)-10,13-dimethyl-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 162659261) has the molecular formula C39H57N3O5 and a molecular weight of 647.90 g/mol. Its IUPAC name is (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-(ethylcarbamoyloxy)-10,13-dimethyl-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)-3-(ethylcarbamoyloxy)-10,13-dimethyl-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 CID162659261
Molecular FormulaC39H57N3O5
Molecular Weight647.90 g/mol
Exact Mass647.43
IUPAC Name(3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-(ethylcarbamoyloxy)-10,13-dimethyl-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
SMILESCCNC(=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/C39H57N3O5/c1-5-40-37(46)47-28-16-18-38(3)26(21-28)11-12-30-32-14-13-31(39(32,4)19-17-33(30)38)24(2)10-15-35(43)42-27(22-36(44)45)20-25-23-41-34-9-7-6-8-29(25)34/h6-9,23-24,26-28,30-33,41H,5,10-22H2,1-4H3,(H,40,46)(H,42,43)(H,44,45)/t24-,26-,27+,28-,30+,31-,32+,33+,38+,39-/m1/s1
InChIKeyJZDJKWCLKGBXIC-LRVDEVEJSA-N
XLogP7.86
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.90
LogP ≤ 57.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-(ethylcarbamoyloxy)-10,13-dimethyl-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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-(ethylcarbamoyloxy)-10,13-dimethyl-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)-3-(ethylcarbamoyloxy)-10,13-dimethyl-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 162659261) is (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-(ethylcarbamoyloxy)-10,13-dimethyl-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)-3-(ethylcarbamoyloxy)-10,13-dimethyl-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)-3-(ethylcarbamoyloxy)-10,13-dimethyl-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 CCNC(=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)-3-(ethylcarbamoyloxy)-10,13-dimethyl-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 JZDJKWCLKGBXIC-LRVDEVEJSA-N. The full InChI is InChI=1S/C39H57N3O5/c1-5-40-37(46)47-28-16-18-38(3)26(21-28)11-12-30-32-14-13-31(39(32,4)19-17-33(30)38)24(2)10-15-35(43)42-27(22-36(44)45)20-25-23-41-34-9-7-6-8-29(25)34/h6-9,23-24,26-28,30-33,41H,5,10-22H2,1-4H3,(H,40,46)(H,42,43)(H,44,45)/t24-,26-,27+,28-,30+,31-,32+,33+,38+,39-/m1/s1.
What are the key properties of (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-(ethylcarbamoyloxy)-10,13-dimethyl-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)-3-(ethylcarbamoyloxy)-10,13-dimethyl-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 647.90 g/mol, XLogP of 7.86, 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)-3-(ethylcarbamoyloxy)-10,13-dimethyl-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 162659261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).