N-[1-cyclohexyl-2-[[1-[[(1R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxo-1-(thiolan-2-yl)ethyl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

C36H55N7O6S — CID 163572408

About N-[1-cyclohexyl-2-[[1-[[(1R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxo-1-(thiolan-2-yl)ethyl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

N-[1-cyclohexyl-2-[[1-[[(1R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxo-1-(thiolan-2-yl)ethyl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 163572408) has the molecular formula C36H55N7O6S and a molecular weight of 713.95 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[[1-[[(1R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxo-1-(thiolan-2-yl)ethyl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-2-[[1-[[(1R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxo-1-(thiolan-2-yl)ethyl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 163572408
• Molecular Formula: C36H55N7O6S
• Molecular Weight: 713.95 g/mol
• Exact Mass: 713.39
• IUPAC Name: N-[1-cyclohexyl-2-[[1-[[(1R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxo-1-(thiolan-2-yl)ethyl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCCC(NC(=O)[C@H](C1CCCS1)N(CC)C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C36H55N7O6S/c1-6-12-24(29(44)34(48)39-23-16-17-23)40-33(47)28(26-15-11-20-50-26)43(7-2)35(49)30(36(3,4)5)42-32(46)27(22-13-9-8-10-14-22)41-31(45)25-21-37-18-19-38-25/h18-19,21-24,26-28,30H,6-17,20H2,1-5H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t24?,26?,27?,28-,30?/m0/s1
• InChIKey: GANOWTHTWAANBT-ACGRMXMZSA-N
• XLogP: 2.93
• TPSA: 179.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.95
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
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 N-[1-cyclohexyl-2-[[1-[[(1R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxo-1-(thiolan-2-yl)ethyl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[1-cyclohexyl-2-[[1-[[(1R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxo-1-(thiolan-2-yl)ethyl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 163572408) is N-[1-cyclohexyl-2-[[1-[[(1R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxo-1-(thiolan-2-yl)ethyl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[1-cyclohexyl-2-[[1-[[(1R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxo-1-(thiolan-2-yl)ethyl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[1-cyclohexyl-2-[[1-[[(1R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxo-1-(thiolan-2-yl)ethyl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is CCCC(NC(=O)[C@H](C1CCCS1)N(CC)C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of N-[1-cyclohexyl-2-[[1-[[(1R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxo-1-(thiolan-2-yl)ethyl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is GANOWTHTWAANBT-ACGRMXMZSA-N. The full InChI is InChI=1S/C36H55N7O6S/c1-6-12-24(29(44)34(48)39-23-16-17-23)40-33(47)28(26-15-11-20-50-26)43(7-2)35(49)30(36(3,4)5)42-32(46)27(22-13-9-8-10-14-22)41-31(45)25-21-37-18-19-38-25/h18-19,21-24,26-28,30H,6-17,20H2,1-5H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t24?,26?,27?,28-,30?/m0/s1.

What are the key properties of N-[1-cyclohexyl-2-[[1-[[(1R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxo-1-(thiolan-2-yl)ethyl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

N-[1-cyclohexyl-2-[[1-[[(1R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxo-1-(thiolan-2-yl)ethyl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 713.95 g/mol, XLogP of 2.93, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-2-[[1-[[(1R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxo-1-(thiolan-2-yl)ethyl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 163572408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).