(2S)-2-[[(Z)-3-[[(3R,3aS,6aR)-2-[3-methyl-2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohex-3-enoyl]amino]-3-phenylpropanoic acid

C38H47N7O9 — CID 163647805

About (2S)-2-[[(Z)-3-[[(3R,3aS,6aR)-2-[3-methyl-2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohex-3-enoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(Z)-3-[[(3R,3aS,6aR)-2-[3-methyl-2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohex-3-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 163647805) has the molecular formula C38H47N7O9 and a molecular weight of 745.83 g/mol. Its IUPAC name is (2S)-2-[[(Z)-3-[[(3R,3aS,6aR)-2-[3-methyl-2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohex-3-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(Z)-3-[[(3R,3aS,6aR)-2-[3-methyl-2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohex-3-enoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 163647805
• Molecular Formula: C38H47N7O9
• Molecular Weight: 745.83 g/mol
• Exact Mass: 745.34
• IUPAC Name: (2S)-2-[[(Z)-3-[[(3R,3aS,6aR)-2-[3-methyl-2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohex-3-enoyl]amino]-3-phenylpropanoic acid
• SMILES: CC/C=C(\NC(=O)[C@H]1[C@H]2CCC(=O)[C@H]2CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C38H47N7O9/c1-6-10-25(32(47)36(51)42-26(38(53)54)17-22-11-8-7-9-12-22)41-35(50)31-23-13-14-28(46)24(23)19-45(31)37(52)30(21(4)5)44-34(49)29(20(2)3)43-33(48)27-18-39-15-16-40-27/h7-12,15-16,18,20-21,23-24,26,29-31H,6,13-14,17,19H2,1-5H3,(H,41,50)(H,42,51)(H,43,48)(H,44,49)(H,53,54)/b25-10-/t23-,24-,26-,29?,30?,31+/m0/s1
• InChIKey: IJSUTCRFXFIFAY-HNVNNJTASA-N
• XLogP: 0.97
• TPSA: 233.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.83
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-3-[[(3R,3aS,6aR)-2-[3-methyl-2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohex-3-enoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(Z)-3-[[(3R,3aS,6aR)-2-[3-methyl-2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohex-3-enoyl]amino]-3-phenylpropanoic acid (CID 163647805) is (2S)-2-[[(Z)-3-[[(3R,3aS,6aR)-2-[3-methyl-2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohex-3-enoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(Z)-3-[[(3R,3aS,6aR)-2-[3-methyl-2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohex-3-enoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(Z)-3-[[(3R,3aS,6aR)-2-[3-methyl-2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohex-3-enoyl]amino]-3-phenylpropanoic acid is CC/C=C(\NC(=O)[C@H]1[C@H]2CCC(=O)[C@H]2CN1C(=O)C(NC(=O)C(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-[[(Z)-3-[[(3R,3aS,6aR)-2-[3-methyl-2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohex-3-enoyl]amino]-3-phenylpropanoic acid?

The InChIKey is IJSUTCRFXFIFAY-HNVNNJTASA-N. The full InChI is InChI=1S/C38H47N7O9/c1-6-10-25(32(47)36(51)42-26(38(53)54)17-22-11-8-7-9-12-22)41-35(50)31-23-13-14-28(46)24(23)19-45(31)37(52)30(21(4)5)44-34(49)29(20(2)3)43-33(48)27-18-39-15-16-40-27/h7-12,15-16,18,20-21,23-24,26,29-31H,6,13-14,17,19H2,1-5H3,(H,41,50)(H,42,51)(H,43,48)(H,44,49)(H,53,54)/b25-10-/t23-,24-,26-,29?,30?,31+/m0/s1.

What are the key properties of (2S)-2-[[(Z)-3-[[(3R,3aS,6aR)-2-[3-methyl-2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohex-3-enoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(Z)-3-[[(3R,3aS,6aR)-2-[3-methyl-2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohex-3-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 745.83 g/mol, XLogP of 0.97, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(Z)-3-[[(3R,3aS,6aR)-2-[3-methyl-2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohex-3-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 163647805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).