(3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

C39H55N7O7 — CID 10146978

About (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 10146978) has the molecular formula C39H55N7O7 and a molecular weight of 733.91 g/mol. Its IUPAC name is (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 10146978
• Molecular Formula: C39H55N7O7
• Molecular Weight: 733.91 g/mol
• Exact Mass: 733.42
• IUPAC Name: (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1[C@H]2CC[C@@](C)(O)[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](C)c1ccccc1
• InChI: InChI=1S/C39H55N7O7/c1-9-13-27(31(47)36(51)42-23(4)24-14-11-10-12-15-24)43-35(50)30-25-16-17-39(8,53)26(25)21-46(30)37(52)32(38(5,6)7)45-34(49)29(22(2)3)44-33(48)28-20-40-18-19-41-28/h10-12,14-15,18-20,22-23,25-27,29-30,32,53H,9,13,16-17,21H2,1-8H3,(H,42,51)(H,43,50)(H,44,48)(H,45,49)/t23-,25-,26-,27?,29+,30-,32+,39+/m0/s1
• InChIKey: CASFDJRMELPLSM-WGRKMZGHSA-N
• XLogP: 2.48
• TPSA: 199.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.91
LogP ≤ 5	2.48
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 (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (CID 10146978) is (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is CCCC(NC(=O)[C@@H]1[C@H]2CC[C@@](C)(O)[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](C)c1ccccc1.

What is the InChIKey of (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is CASFDJRMELPLSM-WGRKMZGHSA-N. The full InChI is InChI=1S/C39H55N7O7/c1-9-13-27(31(47)36(51)42-23(4)24-14-11-10-12-15-24)43-35(50)30-25-16-17-39(8,53)26(25)21-46(30)37(52)32(38(5,6)7)45-34(49)29(22(2)3)44-33(48)28-20-40-18-19-41-28/h10-12,14-15,18-20,22-23,25-27,29-30,32,53H,9,13,16-17,21H2,1-8H3,(H,42,51)(H,43,50)(H,44,48)(H,45,49)/t23-,25-,26-,27?,29+,30-,32+,39+/m0/s1.

What are the key properties of (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 733.91 g/mol, XLogP of 2.48, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 10146978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).