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

C38H49N7O8 — CID 10146964

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

(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10146964) has the molecular formula C38H49N7O8 and a molecular weight of 731.85 g/mol. Its IUPAC name is (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 10146964
• Molecular Formula: C38H49N7O8
• Molecular Weight: 731.85 g/mol
• Exact Mass: 731.36
• IUPAC Name: (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCCC(NC(=O)[C@@H]1[C@H]2CC=C[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C38H49N7O8/c1-6-11-26(32(46)36(50)42-27(38(52)53)18-23-12-8-7-9-13-23)41-35(49)31-25-15-10-14-24(25)20-45(31)37(51)30(22(4)5)44-34(48)29(21(2)3)43-33(47)28-19-39-16-17-40-28/h7-10,12-14,16-17,19,21-22,24-27,29-31H,6,11,15,18,20H2,1-5H3,(H,41,49)(H,42,50)(H,43,47)(H,44,48)(H,52,53)/t24-,25-,26?,27-,29+,30-,31-/m0/s1
• InChIKey: TYIVVGMGDBNMJV-OYDHTNEOSA-N
• XLogP: 1.44
• TPSA: 216.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.85
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid (CID 10146964) is (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid is CCCC(NC(=O)[C@@H]1[C@H]2CC=C[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)c1cnccn1)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-[[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is TYIVVGMGDBNMJV-OYDHTNEOSA-N. The full InChI is InChI=1S/C38H49N7O8/c1-6-11-26(32(46)36(50)42-27(38(52)53)18-23-12-8-7-9-13-23)41-35(49)31-25-15-10-14-24(25)20-45(31)37(51)30(22(4)5)44-34(48)29(21(2)3)43-33(47)28-19-39-16-17-40-28/h7-10,12-14,16-17,19,21-22,24-27,29-31H,6,11,15,18,20H2,1-5H3,(H,41,49)(H,42,50)(H,43,47)(H,44,48)(H,52,53)/t24-,25-,26?,27-,29+,30-,31-/m0/s1.

What are the key properties of (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 731.85 g/mol, XLogP of 1.44, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10146964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).