(2S)-2-[[3-[[(3aS,6aR)-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-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid

C39H57N9O8 — CID 66694215

About (2S)-2-[[3-[[(3aS,6aR)-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-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[3-[[(3aS,6aR)-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-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 66694215) has the molecular formula C39H57N9O8 and a molecular weight of 779.94 g/mol. Its IUPAC name is (2S)-2-[[3-[[(3aS,6aR)-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-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[[(3aS,6aR)-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-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 66694215
• Molecular Formula: C39H57N9O8
• Molecular Weight: 779.94 g/mol
• Exact Mass: 779.43
• IUPAC Name: (2S)-2-[[3-[[(3aS,6aR)-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-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
• 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](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C39H57N9O8/c1-6-13-27(34(50)37(53)41-28(39(55)56)20-24-14-8-7-9-15-24)40-36(52)33-26-17-12-16-25(26)21-48(33)38(54)32(23(4)5)43-35(51)31(22(2)3)42-30(49)19-11-10-18-29-44-46-47-45-29/h7-9,14-15,22-23,25-28,31-33H,6,10-13,16-21H2,1-5H3,(H,40,52)(H,41,53)(H,42,49)(H,43,51)(H,55,56)(H,44,45,46,47)/t25-,26-,27?,28-,31+,32-,33?/m0/s1
• InChIKey: FJMURYAHQAHNFH-NVNMJQDDSA-N
• XLogP: 1.49
• TPSA: 245.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.94
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	6
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 (2S)-2-[[3-[[(3aS,6aR)-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-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[3-[[(3aS,6aR)-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-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid (CID 66694215) is (2S)-2-[[3-[[(3aS,6aR)-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-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[3-[[(3aS,6aR)-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-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[3-[[(3aS,6aR)-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-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid 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](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[3-[[(3aS,6aR)-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-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is FJMURYAHQAHNFH-NVNMJQDDSA-N. The full InChI is InChI=1S/C39H57N9O8/c1-6-13-27(34(50)37(53)41-28(39(55)56)20-24-14-8-7-9-15-24)40-36(52)33-26-17-12-16-25(26)21-48(33)38(54)32(23(4)5)43-35(51)31(22(2)3)42-30(49)19-11-10-18-29-44-46-47-45-29/h7-9,14-15,22-23,25-28,31-33H,6,10-13,16-21H2,1-5H3,(H,40,52)(H,41,53)(H,42,49)(H,43,51)(H,55,56)(H,44,45,46,47)/t25-,26-,27?,28-,31+,32-,33?/m0/s1.

What are the key properties of (2S)-2-[[3-[[(3aS,6aR)-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-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[3-[[(3aS,6aR)-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-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 779.94 g/mol, XLogP of 1.49, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[[(3aS,6aR)-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-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 66694215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).