(2S)-1-[3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoyl]pyrrolidine-2-carboxylic acid

C45H64N2O5 — CID 71597437

About (2S)-1-[3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71597437) has the molecular formula C45H64N2O5 and a molecular weight of 713.02 g/mol. Its IUPAC name is (2S)-1-[3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 71597437
• Molecular Formula: C45H64N2O5
• Molecular Weight: 713.02 g/mol
• Exact Mass: 712.48
• IUPAC Name: (2S)-1-[3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(CNCCC(=O)N3CCC[C@H]3C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C45H64N2O5/c1-28(2)31-16-22-45(27-46-25-19-37(48)47-26-8-9-34(47)40(51)52)24-23-43(6)33(38(31)45)14-15-36-42(5)20-17-32(29-10-12-30(13-11-29)39(49)50)41(3,4)35(42)18-21-44(36,43)7/h10-13,17,31,33-36,38,46H,1,8-9,14-16,18-27H2,2-7H3,(H,49,50)(H,51,52)/t31-,33+,34-,35-,36+,38+,42-,43+,44+,45+/m0/s1
• InChIKey: HYFXWKORJBANST-SNYMWILVSA-N
• XLogP: 9.09
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.02
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoyl]pyrrolidine-2-carboxylic acid (CID 71597437) is (2S)-1-[3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoyl]pyrrolidine-2-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(CNCCC(=O)N3CCC[C@H]3C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (2S)-1-[3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is HYFXWKORJBANST-SNYMWILVSA-N. The full InChI is InChI=1S/C45H64N2O5/c1-28(2)31-16-22-45(27-46-25-19-37(48)47-26-8-9-34(47)40(51)52)24-23-43(6)33(38(31)45)14-15-36-42(5)20-17-32(29-10-12-30(13-11-29)39(49)50)41(3,4)35(42)18-21-44(36,43)7/h10-13,17,31,33-36,38,46H,1,8-9,14-16,18-27H2,2-7H3,(H,49,50)(H,51,52)/t31-,33+,34-,35-,36+,38+,42-,43+,44+,45+/m0/s1.

What are the key properties of (2S)-1-[3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 713.02 g/mol, XLogP of 9.09, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71597437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).