N-[(1S,4S)-1-cyclohexyl-5,5-dimethyl-2-oxo-4-[[(4R)-1-(phenylcarbamoyl)-4-[(3R)-4,5,8-trioxo-8-[[(1R)-1-phenylethyl]amino]-3-propyloctanoyl]pyrrolidin-3-yl]carbamoyl]hexyl]pyrazine-2-carboxamide

C50H65N7O8 — CID 59178478

About N-[(1S,4S)-1-cyclohexyl-5,5-dimethyl-2-oxo-4-[[(4R)-1-(phenylcarbamoyl)-4-[(3R)-4,5,8-trioxo-8-[[(1R)-1-phenylethyl]amino]-3-propyloctanoyl]pyrrolidin-3-yl]carbamoyl]hexyl]pyrazine-2-carboxamide

N-[(1S,4S)-1-cyclohexyl-5,5-dimethyl-2-oxo-4-[[(4R)-1-(phenylcarbamoyl)-4-[(3R)-4,5,8-trioxo-8-[[(1R)-1-phenylethyl]amino]-3-propyloctanoyl]pyrrolidin-3-yl]carbamoyl]hexyl]pyrazine-2-carboxamide (PubChem CID 59178478) has the molecular formula C50H65N7O8 and a molecular weight of 892.11 g/mol. Its IUPAC name is N-[(1S,4S)-1-cyclohexyl-5,5-dimethyl-2-oxo-4-[[(4R)-1-(phenylcarbamoyl)-4-[(3R)-4,5,8-trioxo-8-[[(1R)-1-phenylethyl]amino]-3-propyloctanoyl]pyrrolidin-3-yl]carbamoyl]hexyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,4S)-1-cyclohexyl-5,5-dimethyl-2-oxo-4-[[(4R)-1-(phenylcarbamoyl)-4-[(3R)-4,5,8-trioxo-8-[[(1R)-1-phenylethyl]amino]-3-propyloctanoyl]pyrrolidin-3-yl]carbamoyl]hexyl]pyrazine-2-carboxamide
• PubChem CID: 59178478
• Molecular Formula: C50H65N7O8
• Molecular Weight: 892.11 g/mol
• Exact Mass: 891.49
• IUPAC Name: N-[(1S,4S)-1-cyclohexyl-5,5-dimethyl-2-oxo-4-[[(4R)-1-(phenylcarbamoyl)-4-[(3R)-4,5,8-trioxo-8-[[(1R)-1-phenylethyl]amino]-3-propyloctanoyl]pyrrolidin-3-yl]carbamoyl]hexyl]pyrazine-2-carboxamide
• SMILES: CCC[C@H](CC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CC1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C)c1ccccc1
• InChI: InChI=1S/C50H65N7O8/c1-6-16-35(46(62)41(58)23-24-44(61)53-32(2)33-17-10-7-11-18-33)27-42(59)37-30-57(49(65)54-36-21-14-9-15-22-36)31-40(37)55-47(63)38(50(3,4)5)28-43(60)45(34-19-12-8-13-20-34)56-48(64)39-29-51-25-26-52-39/h7,9-11,14-15,17-18,21-22,25-26,29,32,34-35,37-38,40,45H,6,8,12-13,16,19-20,23-24,27-28,30-31H2,1-5H3,(H,53,61)(H,54,65)(H,55,63)(H,56,64)/t32-,35-,37-,38-,40?,45+/m1/s1
• InChIKey: QDWNYRICWKCPLO-TVVXQFMYSA-N
• XLogP: 6.60
• TPSA: 213.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.11
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S)-1-cyclohexyl-5,5-dimethyl-2-oxo-4-[[(4R)-1-(phenylcarbamoyl)-4-[(3R)-4,5,8-trioxo-8-[[(1R)-1-phenylethyl]amino]-3-propyloctanoyl]pyrrolidin-3-yl]carbamoyl]hexyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S,4S)-1-cyclohexyl-5,5-dimethyl-2-oxo-4-[[(4R)-1-(phenylcarbamoyl)-4-[(3R)-4,5,8-trioxo-8-[[(1R)-1-phenylethyl]amino]-3-propyloctanoyl]pyrrolidin-3-yl]carbamoyl]hexyl]pyrazine-2-carboxamide (CID 59178478) is N-[(1S,4S)-1-cyclohexyl-5,5-dimethyl-2-oxo-4-[[(4R)-1-(phenylcarbamoyl)-4-[(3R)-4,5,8-trioxo-8-[[(1R)-1-phenylethyl]amino]-3-propyloctanoyl]pyrrolidin-3-yl]carbamoyl]hexyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S,4S)-1-cyclohexyl-5,5-dimethyl-2-oxo-4-[[(4R)-1-(phenylcarbamoyl)-4-[(3R)-4,5,8-trioxo-8-[[(1R)-1-phenylethyl]amino]-3-propyloctanoyl]pyrrolidin-3-yl]carbamoyl]hexyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S,4S)-1-cyclohexyl-5,5-dimethyl-2-oxo-4-[[(4R)-1-(phenylcarbamoyl)-4-[(3R)-4,5,8-trioxo-8-[[(1R)-1-phenylethyl]amino]-3-propyloctanoyl]pyrrolidin-3-yl]carbamoyl]hexyl]pyrazine-2-carboxamide is CCC[C@H](CC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CC1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C)c1ccccc1.

What is the InChIKey of N-[(1S,4S)-1-cyclohexyl-5,5-dimethyl-2-oxo-4-[[(4R)-1-(phenylcarbamoyl)-4-[(3R)-4,5,8-trioxo-8-[[(1R)-1-phenylethyl]amino]-3-propyloctanoyl]pyrrolidin-3-yl]carbamoyl]hexyl]pyrazine-2-carboxamide?

The InChIKey is QDWNYRICWKCPLO-TVVXQFMYSA-N. The full InChI is InChI=1S/C50H65N7O8/c1-6-16-35(46(62)41(58)23-24-44(61)53-32(2)33-17-10-7-11-18-33)27-42(59)37-30-57(49(65)54-36-21-14-9-15-22-36)31-40(37)55-47(63)38(50(3,4)5)28-43(60)45(34-19-12-8-13-20-34)56-48(64)39-29-51-25-26-52-39/h7,9-11,14-15,17-18,21-22,25-26,29,32,34-35,37-38,40,45H,6,8,12-13,16,19-20,23-24,27-28,30-31H2,1-5H3,(H,53,61)(H,54,65)(H,55,63)(H,56,64)/t32-,35-,37-,38-,40?,45+/m1/s1.

What are the key properties of N-[(1S,4S)-1-cyclohexyl-5,5-dimethyl-2-oxo-4-[[(4R)-1-(phenylcarbamoyl)-4-[(3R)-4,5,8-trioxo-8-[[(1R)-1-phenylethyl]amino]-3-propyloctanoyl]pyrrolidin-3-yl]carbamoyl]hexyl]pyrazine-2-carboxamide?

N-[(1S,4S)-1-cyclohexyl-5,5-dimethyl-2-oxo-4-[[(4R)-1-(phenylcarbamoyl)-4-[(3R)-4,5,8-trioxo-8-[[(1R)-1-phenylethyl]amino]-3-propyloctanoyl]pyrrolidin-3-yl]carbamoyl]hexyl]pyrazine-2-carboxamide has a molecular weight of 892.11 g/mol, XLogP of 6.60, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,4S)-1-cyclohexyl-5,5-dimethyl-2-oxo-4-[[(4R)-1-(phenylcarbamoyl)-4-[(3R)-4,5,8-trioxo-8-[[(1R)-1-phenylethyl]amino]-3-propyloctanoyl]pyrrolidin-3-yl]carbamoyl]hexyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59178478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).