N-[(1S)-2-[[1-[[(4R)-1-benzoyl-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide

C40H54N8O7 — CID 59178492

About N-[(1S)-2-[[1-[[(4R)-1-benzoyl-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide

N-[(1S)-2-[[1-[[(4R)-1-benzoyl-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 59178492) has the molecular formula C40H54N8O7 and a molecular weight of 758.92 g/mol. Its IUPAC name is N-[(1S)-2-[[1-[[(4R)-1-benzoyl-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[1-[[(4R)-1-benzoyl-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 59178492
• Molecular Formula: C40H54N8O7
• Molecular Weight: 758.92 g/mol
• Exact Mass: 758.41
• IUPAC Name: N-[(1S)-2-[[1-[[(4R)-1-benzoyl-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1CN(C(=O)c2ccccc2)CC1NC(=O)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C40H54N8O7/c1-5-12-28(32(49)37(53)43-26-17-18-26)44-34(50)27-22-48(39(55)25-15-10-7-11-16-25)23-30(27)45-38(54)33(40(2,3)4)47-36(52)31(24-13-8-6-9-14-24)46-35(51)29-21-41-19-20-42-29/h7,10-11,15-16,19-21,24,26-28,30-31,33H,5-6,8-9,12-14,17-18,22-23H2,1-4H3,(H,43,53)(H,44,50)(H,45,54)(H,46,51)(H,47,52)/t27-,28+,30?,31+,33?/m1/s1
• InChIKey: KWTRCVLOCYFCGP-ARDHPBCESA-N
• XLogP: 2.08
• TPSA: 208.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.92
LogP ≤ 5	2.08
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 N-[(1S)-2-[[1-[[(4R)-1-benzoyl-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-2-[[1-[[(4R)-1-benzoyl-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (CID 59178492) is N-[(1S)-2-[[1-[[(4R)-1-benzoyl-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-[[1-[[(4R)-1-benzoyl-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-2-[[1-[[(4R)-1-benzoyl-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1CN(C(=O)c2ccccc2)CC1NC(=O)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of N-[(1S)-2-[[1-[[(4R)-1-benzoyl-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is KWTRCVLOCYFCGP-ARDHPBCESA-N. The full InChI is InChI=1S/C40H54N8O7/c1-5-12-28(32(49)37(53)43-26-17-18-26)44-34(50)27-22-48(39(55)25-15-10-7-11-16-25)23-30(27)45-38(54)33(40(2,3)4)47-36(52)31(24-13-8-6-9-14-24)46-35(51)29-21-41-19-20-42-29/h7,10-11,15-16,19-21,24,26-28,30-31,33H,5-6,8-9,12-14,17-18,22-23H2,1-4H3,(H,43,53)(H,44,50)(H,45,54)(H,46,51)(H,47,52)/t27-,28+,30?,31+,33?/m1/s1.

What are the key properties of N-[(1S)-2-[[1-[[(4R)-1-benzoyl-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

N-[(1S)-2-[[1-[[(4R)-1-benzoyl-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 758.92 g/mol, XLogP of 2.08, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[1-[[(4R)-1-benzoyl-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59178492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).