(3aS,6aR)-N-[1,2-dioxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C37H56N10O6 — CID 59356458

About (3aS,6aR)-N-[1,2-dioxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3aS,6aR)-N-[1,2-dioxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 59356458) has the molecular formula C37H56N10O6 and a molecular weight of 736.92 g/mol. Its IUPAC name is (3aS,6aR)-N-[1,2-dioxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3aS,6aR)-N-[1,2-dioxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 59356458
• Molecular Formula: C37H56N10O6
• Molecular Weight: 736.92 g/mol
• Exact Mass: 736.44
• IUPAC Name: (3aS,6aR)-N-[1,2-dioxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CCCC(NC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)N[C@H](C)c1ccncc1
• InChI: InChI=1S/C37H56N10O6/c1-7-11-27(33(49)36(52)39-23(6)24-16-18-38-19-17-24)40-35(51)32-26-13-10-12-25(26)20-47(32)37(53)31(22(4)5)42-34(50)30(21(2)3)41-29(48)15-9-8-14-28-43-45-46-44-28/h16-19,21-23,25-27,30-32H,7-15,20H2,1-6H3,(H,39,52)(H,40,51)(H,41,48)(H,42,50)(H,43,44,45,46)/t23-,25+,26+,27?,30-,31+,32?/m1/s1
• InChIKey: BKDGCMAGCCQTOD-ZMPBUJOGSA-N
• XLogP: 1.95
• TPSA: 221.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.92
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-[1,2-dioxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3aS,6aR)-N-[1,2-dioxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 59356458) is (3aS,6aR)-N-[1,2-dioxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3aS,6aR)-N-[1,2-dioxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3aS,6aR)-N-[1,2-dioxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CCCC(NC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)N[C@H](C)c1ccncc1.

What is the InChIKey of (3aS,6aR)-N-[1,2-dioxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is BKDGCMAGCCQTOD-ZMPBUJOGSA-N. The full InChI is InChI=1S/C37H56N10O6/c1-7-11-27(33(49)36(52)39-23(6)24-16-18-38-19-17-24)40-35(51)32-26-13-10-12-25(26)20-47(32)37(53)31(22(4)5)42-34(50)30(21(2)3)41-29(48)15-9-8-14-28-43-45-46-44-28/h16-19,21-23,25-27,30-32H,7-15,20H2,1-6H3,(H,39,52)(H,40,51)(H,41,48)(H,42,50)(H,43,44,45,46)/t23-,25+,26+,27?,30-,31+,32?/m1/s1.

What are the key properties of (3aS,6aR)-N-[1,2-dioxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3aS,6aR)-N-[1,2-dioxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 736.92 g/mol, XLogP of 1.95, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-N-[1,2-dioxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 59356458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).