(2S,7S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-7-methylazocane-2-carboxamide

C37H57N7O6 — CID 71010384

About (2S,7S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-7-methylazocane-2-carboxamide

(2S,7S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-7-methylazocane-2-carboxamide (PubChem CID 71010384) has the molecular formula C37H57N7O6 and a molecular weight of 695.91 g/mol. Its IUPAC name is (2S,7S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-7-methylazocane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,7S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-7-methylazocane-2-carboxamide
• PubChem CID: 71010384
• Molecular Formula: C37H57N7O6
• Molecular Weight: 695.91 g/mol
• Exact Mass: 695.44
• IUPAC Name: (2S,7S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-7-methylazocane-2-carboxamide
• SMILES: CCC1CC[C@H](C)CN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(C)(C)C)[C@H](C(=O)N[C@@H](C)C(=O)C(=O)NC2CC2)C1
• InChI: InChI=1S/C37H57N7O6/c1-7-24-14-13-22(2)21-44(28(19-24)33(47)40-23(3)30(45)35(49)41-26-15-16-26)36(50)31(37(4,5)6)43-34(48)29(25-11-9-8-10-12-25)42-32(46)27-20-38-17-18-39-27/h17-18,20,22-26,28-29,31H,7-16,19,21H2,1-6H3,(H,40,47)(H,41,49)(H,42,46)(H,43,48)/t22-,23-,24?,28-,29-,31+/m0/s1
• InChIKey: NMVZZAFCZAVNHR-QBAAVRIKSA-N
• XLogP: 3.08
• TPSA: 179.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.91
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-7-methylazocane-2-carboxamide?

The IUPAC name of (2S,7S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-7-methylazocane-2-carboxamide (CID 71010384) is (2S,7S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-7-methylazocane-2-carboxamide.

What is the SMILES notation for (2S,7S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-7-methylazocane-2-carboxamide?

The canonical SMILES for (2S,7S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-7-methylazocane-2-carboxamide is CCC1CC[C@H](C)CN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(C)(C)C)[C@H](C(=O)N[C@@H](C)C(=O)C(=O)NC2CC2)C1.

What is the InChIKey of (2S,7S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-7-methylazocane-2-carboxamide?

The InChIKey is NMVZZAFCZAVNHR-QBAAVRIKSA-N. The full InChI is InChI=1S/C37H57N7O6/c1-7-24-14-13-22(2)21-44(28(19-24)33(47)40-23(3)30(45)35(49)41-26-15-16-26)36(50)31(37(4,5)6)43-34(48)29(25-11-9-8-10-12-25)42-32(46)27-20-38-17-18-39-27/h17-18,20,22-26,28-29,31H,7-16,19,21H2,1-6H3,(H,40,47)(H,41,49)(H,42,46)(H,43,48)/t22-,23-,24?,28-,29-,31+/m0/s1.

What are the key properties of (2S,7S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-7-methylazocane-2-carboxamide?

(2S,7S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-7-methylazocane-2-carboxamide has a molecular weight of 695.91 g/mol, XLogP of 3.08, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-7-methylazocane-2-carboxamide is sourced from PubChem (CID 71010384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).