N-[1-[[1-[2-[[1-[[2-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide

C49H64F2N10O12S — CID 23501080

About N-[1-[[1-[2-[[1-[[2-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide

N-[1-[[1-[2-[[1-[[2-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (PubChem CID 23501080) has the molecular formula C49H64F2N10O12S and a molecular weight of 1055.17 g/mol. Its IUPAC name is N-[1-[[1-[2-[[1-[[2-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-[2-[[1-[[2-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 23501080
• Molecular Formula: C49H64F2N10O12S
• Molecular Weight: 1055.17 g/mol
• Exact Mass: 1054.44
• IUPAC Name: N-[1-[[1-[2-[[1-[[2-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
• SMILES: CCC(C)C(NC(=O)C(CC(C)C)NC(=O)c1cnccn1)C(=O)N1CC(OCc2ccccc2)CC1C(=O)NC(CC(F)F)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1ccc(N2CC(C)CC(C)C2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C49H64F2N10O12S/c1-7-31(6)43(57-45(64)36(17-28(2)3)56-46(65)37-22-52-15-16-53-37)49(68)60-26-33(73-27-32-11-9-8-10-12-32)19-40(60)47(66)55-35(21-41(50)51)44(63)48(67)54-23-42(62)58-74(71,72)34-13-14-38(39(20-34)61(69)70)59-24-29(4)18-30(5)25-59/h8-16,20,22,28-31,33,35-36,40-41,43H,7,17-19,21,23-27H2,1-6H3,(H,54,67)(H,55,66)(H,56,65)(H,57,64)(H,58,62)
• InChIKey: NCRPBQLQBVLCMN-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 298.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.17
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[2-[[1-[[2-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[1-[[1-[2-[[1-[[2-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (CID 23501080) is N-[1-[[1-[2-[[1-[[2-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[1-[[1-[2-[[1-[[2-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[1-[[1-[2-[[1-[[2-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide is CCC(C)C(NC(=O)C(CC(C)C)NC(=O)c1cnccn1)C(=O)N1CC(OCc2ccccc2)CC1C(=O)NC(CC(F)F)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1ccc(N2CC(C)CC(C)C2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[1-[[1-[2-[[1-[[2-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?

The InChIKey is NCRPBQLQBVLCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H64F2N10O12S/c1-7-31(6)43(57-45(64)36(17-28(2)3)56-46(65)37-22-52-15-16-53-37)49(68)60-26-33(73-27-32-11-9-8-10-12-32)19-40(60)47(66)55-35(21-41(50)51)44(63)48(67)54-23-42(62)58-74(71,72)34-13-14-38(39(20-34)61(69)70)59-24-29(4)18-30(5)25-59/h8-16,20,22,28-31,33,35-36,40-41,43H,7,17-19,21,23-27H2,1-6H3,(H,54,67)(H,55,66)(H,56,65)(H,57,64)(H,58,62).

What are the key properties of N-[1-[[1-[2-[[1-[[2-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?

N-[1-[[1-[2-[[1-[[2-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide has a molecular weight of 1055.17 g/mol, XLogP of 3.06, 24 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[2-[[1-[[2-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 23501080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).