N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S,11S,12R)-11-[2-(cyclopropylamino)-2-oxoacetyl]-9-oxo-7,10-diazatetracyclo[6.3.1.01,3.05,12]dodecan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

C34H45N7O6 — CID 148972997

About N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S,11S,12R)-11-[2-(cyclopropylamino)-2-oxoacetyl]-9-oxo-7,10-diazatetracyclo[6.3.1.01,3.05,12]dodecan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S,11S,12R)-11-[2-(cyclopropylamino)-2-oxoacetyl]-9-oxo-7,10-diazatetracyclo[6.3.1.01,3.05,12]dodecan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 148972997) has the molecular formula C34H45N7O6 and a molecular weight of 647.78 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S,11S,12R)-11-[2-(cyclopropylamino)-2-oxoacetyl]-9-oxo-7,10-diazatetracyclo[6.3.1.01,3.05,12]dodecan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S,11S,12R)-11-[2-(cyclopropylamino)-2-oxoacetyl]-9-oxo-7,10-diazatetracyclo[6.3.1.01,3.05,12]dodecan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 148972997
• Molecular Formula: C34H45N7O6
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.34
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S,11S,12R)-11-[2-(cyclopropylamino)-2-oxoacetyl]-9-oxo-7,10-diazatetracyclo[6.3.1.01,3.05,12]dodecan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1C[C@@H]2CC3CC34[C@@H]2[C@H]1C(=O)N[C@@H]4C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C34H45N7O6/c1-33(2,3)27(40-29(44)23(17-7-5-4-6-8-17)38-28(43)21-15-35-11-12-36-21)32(47)41-16-18-13-19-14-34(19)22(18)24(41)30(45)39-26(34)25(42)31(46)37-20-9-10-20/h11-12,15,17-20,22-24,26-27H,4-10,13-14,16H2,1-3H3,(H,37,46)(H,38,43)(H,39,45)(H,40,44)/t18-,19?,22-,23-,24-,26+,27+,34?/m0/s1
• InChIKey: PUGFHZUQFAFUGV-OCERCEOGSA-N
• XLogP: 0.89
• TPSA: 179.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	0.89
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 N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S,11S,12R)-11-[2-(cyclopropylamino)-2-oxoacetyl]-9-oxo-7,10-diazatetracyclo[6.3.1.01,3.05,12]dodecan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S,11S,12R)-11-[2-(cyclopropylamino)-2-oxoacetyl]-9-oxo-7,10-diazatetracyclo[6.3.1.01,3.05,12]dodecan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 148972997) is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S,11S,12R)-11-[2-(cyclopropylamino)-2-oxoacetyl]-9-oxo-7,10-diazatetracyclo[6.3.1.01,3.05,12]dodecan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S,11S,12R)-11-[2-(cyclopropylamino)-2-oxoacetyl]-9-oxo-7,10-diazatetracyclo[6.3.1.01,3.05,12]dodecan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S,11S,12R)-11-[2-(cyclopropylamino)-2-oxoacetyl]-9-oxo-7,10-diazatetracyclo[6.3.1.01,3.05,12]dodecan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1C[C@@H]2CC3CC34[C@@H]2[C@H]1C(=O)N[C@@H]4C(=O)C(=O)NC1CC1.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S,11S,12R)-11-[2-(cyclopropylamino)-2-oxoacetyl]-9-oxo-7,10-diazatetracyclo[6.3.1.01,3.05,12]dodecan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is PUGFHZUQFAFUGV-OCERCEOGSA-N. The full InChI is InChI=1S/C34H45N7O6/c1-33(2,3)27(40-29(44)23(17-7-5-4-6-8-17)38-28(43)21-15-35-11-12-36-21)32(47)41-16-18-13-19-14-34(19)22(18)24(41)30(45)39-26(34)25(42)31(46)37-20-9-10-20/h11-12,15,17-20,22-24,26-27H,4-10,13-14,16H2,1-3H3,(H,37,46)(H,38,43)(H,39,45)(H,40,44)/t18-,19?,22-,23-,24-,26+,27+,34?/m0/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S,11S,12R)-11-[2-(cyclopropylamino)-2-oxoacetyl]-9-oxo-7,10-diazatetracyclo[6.3.1.01,3.05,12]dodecan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S,11S,12R)-11-[2-(cyclopropylamino)-2-oxoacetyl]-9-oxo-7,10-diazatetracyclo[6.3.1.01,3.05,12]dodecan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 647.78 g/mol, XLogP of 0.89, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S,11S,12R)-11-[2-(cyclopropylamino)-2-oxoacetyl]-9-oxo-7,10-diazatetracyclo[6.3.1.01,3.05,12]dodecan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 148972997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).