(2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid

C39H53N7O8 — CID 59356533

About (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)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)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)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 59356533) has the molecular formula C39H53N7O8 and a molecular weight of 747.89 g/mol. Its IUPAC name is (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)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)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)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: 59356533
• Molecular Formula: C39H53N7O8
• Molecular Weight: 747.89 g/mol
• Exact Mass: 747.40
• IUPAC Name: (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)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)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C39H53N7O8/c1-7-12-26(31(47)36(51)43-27(38(53)54)19-23-13-9-8-10-14-23)42-35(50)30-25-16-11-15-24(25)21-46(30)37(52)32(39(4,5)6)45-34(49)29(22(2)3)44-33(48)28-20-40-17-18-41-28/h8-10,13-14,17-18,20,22,24-27,29-30,32H,7,11-12,15-16,19,21H2,1-6H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49)(H,53,54)/t24-,25-,26?,27-,29+,30?,32+/m0/s1
• InChIKey: LLTQBZPBBADKLK-NWQCVCLISA-N
• XLogP: 2.06
• TPSA: 216.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.89
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)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)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid (CID 59356533) is (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)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)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)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)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)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)c1cnccn1)C(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)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)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 LLTQBZPBBADKLK-NWQCVCLISA-N. The full InChI is InChI=1S/C39H53N7O8/c1-7-12-26(31(47)36(51)43-27(38(53)54)19-23-13-9-8-10-14-23)42-35(50)30-25-16-11-15-24(25)21-46(30)37(52)32(39(4,5)6)45-34(49)29(22(2)3)44-33(48)28-20-40-17-18-41-28/h8-10,13-14,17-18,20,22,24-27,29-30,32H,7,11-12,15-16,19,21H2,1-6H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49)(H,53,54)/t24-,25-,26?,27-,29+,30?,32+/m0/s1.

What are the key properties of (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)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)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)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 747.89 g/mol, XLogP of 2.06, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)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 59356533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).