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

C43H62N10O8 — CID 70918858

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

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 70918858) has the molecular formula C43H62N10O8 and a molecular weight of 847.03 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 70918858
• Molecular Formula: C43H62N10O8
• Molecular Weight: 847.03 g/mol
• Exact Mass: 846.48
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1CNC[C@@H]1N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C43H62N10O8/c1-8-15-29(35(55)40(59)47-25-32(54)49-34(41(60)52(5)6)27-18-13-10-14-19-27)48-37(56)28-22-45-24-31(28)53(7)42(61)36(43(2,3)4)51-39(58)33(26-16-11-9-12-17-26)50-38(57)30-23-44-20-21-46-30/h10,13-14,18-21,23,26,28-29,31,33-34,36,45H,8-9,11-12,15-17,22,24-25H2,1-7H3,(H,47,59)(H,48,56)(H,49,54)(H,50,57)(H,51,58)/t28-,29+,31+,33+,34+,36-/m1/s1
• InChIKey: WCBASMNBCPGUQK-DHLBDFKNSA-N
• XLogP: 0.65
• TPSA: 241.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.03
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 70918858) is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]-methylamino]-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-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1CNC[C@@H]1N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.

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

The InChIKey is WCBASMNBCPGUQK-DHLBDFKNSA-N. The full InChI is InChI=1S/C43H62N10O8/c1-8-15-29(35(55)40(59)47-25-32(54)49-34(41(60)52(5)6)27-18-13-10-14-19-27)48-37(56)28-22-45-24-31(28)53(7)42(61)36(43(2,3)4)51-39(58)33(26-16-11-9-12-17-26)50-38(57)30-23-44-20-21-46-30/h10,13-14,18-21,23,26,28-29,31,33-34,36,45H,8-9,11-12,15-17,22,24-25H2,1-7H3,(H,47,59)(H,48,56)(H,49,54)(H,50,57)(H,51,58)/t28-,29+,31+,33+,34+,36-/m1/s1.

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

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 847.03 g/mol, XLogP of 0.65, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 70918858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).