(2S)-2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoic acid

C45H66N2O4 — CID 44563375

IUPAC(2S)-2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC1(C)CC[C@]2(CCCCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C45H66N2O4/c1-40(2)22-24-45(19-11-10-14-38(49)47-34(39(50)51)26-29-28-46-33-13-9-8-12-30(29)33)25-23-43(6)31(32(45)27-40)15-16-36-42(5)20-18-37(48)41(3,4)35(42)17-21-44(36,43)7/h8-9,12-13,15,28,32,34-37,46,48H,10-11,14,16-27H2,1-7H3,(H,47,49)(H,50,51)/t32-,34-,35-,36+,37-,42-,43+,44+,45+/m0/s1
InChIKeyJHODRTUOCQHNBO-SCVAMMRNSA-N
MW699.03 g/mol
LogP10.00
Rot. Bonds9

About (2S)-2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 44563375) has the molecular formula C45H66N2O4 and a molecular weight of 699.03 g/mol. Its IUPAC name is (2S)-2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID44563375
Molecular FormulaC45H66N2O4
Molecular Weight699.03 g/mol
Exact Mass698.50
IUPAC Name(2S)-2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC1(C)CC[C@]2(CCCCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C45H66N2O4/c1-40(2)22-24-45(19-11-10-14-38(49)47-34(39(50)51)26-29-28-46-33-13-9-8-12-30(29)33)25-23-43(6)31(32(45)27-40)15-16-36-42(5)20-18-37(48)41(3,4)35(42)17-21-44(36,43)7/h8-9,12-13,15,28,32,34-37,46,48H,10-11,14,16-27H2,1-7H3,(H,47,49)(H,50,51)/t32-,34-,35-,36+,37-,42-,43+,44+,45+/m0/s1
InChIKeyJHODRTUOCQHNBO-SCVAMMRNSA-N
XLogP10.00
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.03
LogP ≤ 510.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 44563375) is (2S)-2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoic acid is CC1(C)CC[C@]2(CCCCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (2S)-2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is JHODRTUOCQHNBO-SCVAMMRNSA-N. The full InChI is InChI=1S/C45H66N2O4/c1-40(2)22-24-45(19-11-10-14-38(49)47-34(39(50)51)26-29-28-46-33-13-9-8-12-30(29)33)25-23-43(6)31(32(45)27-40)15-16-36-42(5)20-18-37(48)41(3,4)35(42)17-21-44(36,43)7/h8-9,12-13,15,28,32,34-37,46,48H,10-11,14,16-27H2,1-7H3,(H,47,49)(H,50,51)/t32-,34-,35-,36+,37-,42-,43+,44+,45+/m0/s1.
What are the key properties of (2S)-2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 699.03 g/mol, XLogP of 10.00, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 44563375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).