N-[1-[[1-[[3-cyclohexyl-1-[[1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-[[4-(3,5-dichlorophenyl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide

C45H58Cl2N8O9S — CID 91081975

About N-[1-[[1-[[3-cyclohexyl-1-[[1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-[[4-(3,5-dichlorophenyl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide

N-[1-[[1-[[3-cyclohexyl-1-[[1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-[[4-(3,5-dichlorophenyl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (PubChem CID 91081975) has the molecular formula C45H58Cl2N8O9S and a molecular weight of 957.98 g/mol. Its IUPAC name is N-[1-[[1-[[3-cyclohexyl-1-[[1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-[[4-(3,5-dichlorophenyl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[3-cyclohexyl-1-[[1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-[[4-(3,5-dichlorophenyl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 91081975
• Molecular Formula: C45H58Cl2N8O9S
• Molecular Weight: 957.98 g/mol
• Exact Mass: 956.34
• IUPAC Name: N-[1-[[1-[[3-cyclohexyl-1-[[1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-[[4-(3,5-dichlorophenyl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
• SMILES: CCC(NC(=O)C(CC1CCCCC1)NC(=O)C(NC(=O)C(CC(C)C)(NC(=O)c1cnccn1)NS(=O)(=O)c1ccc(-c2cc(Cl)cc(Cl)c2)cc1)C(C)CC)C(=O)C(=O)NCC=O
• InChI: InChI=1S/C45H58Cl2N8O9S/c1-6-28(5)38(42(60)52-36(21-29-11-9-8-10-12-29)40(58)51-35(7-2)39(57)43(61)50-19-20-56)53-44(62)45(25-27(3)4,54-41(59)37-26-48-17-18-49-37)55-65(63,64)34-15-13-30(14-16-34)31-22-32(46)24-33(47)23-31/h13-18,20,22-24,26-29,35-36,38,55H,6-12,19,21,25H2,1-5H3,(H,50,61)(H,51,58)(H,52,60)(H,53,62)(H,54,59)
• InChIKey: CVVNHBHBLPGPSI-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 251.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.98
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[3-cyclohexyl-1-[[1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-[[4-(3,5-dichlorophenyl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[1-[[1-[[3-cyclohexyl-1-[[1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-[[4-(3,5-dichlorophenyl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (CID 91081975) is N-[1-[[1-[[3-cyclohexyl-1-[[1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-[[4-(3,5-dichlorophenyl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[1-[[1-[[3-cyclohexyl-1-[[1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-[[4-(3,5-dichlorophenyl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[1-[[1-[[3-cyclohexyl-1-[[1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-[[4-(3,5-dichlorophenyl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide is CCC(NC(=O)C(CC1CCCCC1)NC(=O)C(NC(=O)C(CC(C)C)(NC(=O)c1cnccn1)NS(=O)(=O)c1ccc(-c2cc(Cl)cc(Cl)c2)cc1)C(C)CC)C(=O)C(=O)NCC=O.

What is the InChIKey of N-[1-[[1-[[3-cyclohexyl-1-[[1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-[[4-(3,5-dichlorophenyl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?

The InChIKey is CVVNHBHBLPGPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58Cl2N8O9S/c1-6-28(5)38(42(60)52-36(21-29-11-9-8-10-12-29)40(58)51-35(7-2)39(57)43(61)50-19-20-56)53-44(62)45(25-27(3)4,54-41(59)37-26-48-17-18-49-37)55-65(63,64)34-15-13-30(14-16-34)31-22-32(46)24-33(47)23-31/h13-18,20,22-24,26-29,35-36,38,55H,6-12,19,21,25H2,1-5H3,(H,50,61)(H,51,58)(H,52,60)(H,53,62)(H,54,59).

What are the key properties of N-[1-[[1-[[3-cyclohexyl-1-[[1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-[[4-(3,5-dichlorophenyl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?

N-[1-[[1-[[3-cyclohexyl-1-[[1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-[[4-(3,5-dichlorophenyl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide has a molecular weight of 957.98 g/mol, XLogP of 4.67, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[3-cyclohexyl-1-[[1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-[[4-(3,5-dichlorophenyl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 91081975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).