N-[1-[[1-[[1-[[1-[[2-[[5-[(4-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide

C43H54F2N12O10S2 — CID 10306862

About N-[1-[[1-[[1-[[1-[[2-[[5-[(4-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide

N-[1-[[1-[[1-[[1-[[2-[[5-[(4-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (PubChem CID 10306862) has the molecular formula C43H54F2N12O10S2 and a molecular weight of 1001.11 g/mol. Its IUPAC name is N-[1-[[1-[[1-[[1-[[2-[[5-[(4-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[1-[[1-[[2-[[5-[(4-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 10306862
• Molecular Formula: C43H54F2N12O10S2
• Molecular Weight: 1001.11 g/mol
• Exact Mass: 1000.35
• IUPAC Name: N-[1-[[1-[[1-[[1-[[2-[[5-[(4-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-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)NC(CC1CCCCC1)C(=O)NC(CC(F)F)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1nnc(NC(=O)c2ccc(C#N)cc2)s1
• InChI: InChI=1S/C43H54F2N12O10S2/c1-5-24(4)34(53-38(62)29(17-23(2)3)51-39(63)31-21-47-15-16-48-31)40(64)52-30(18-25-9-7-6-8-10-25)37(61)50-28(19-32(44)45)35(59)41(65)49-22-33(58)57-69(66,67)43-56-55-42(68-43)54-36(60)27-13-11-26(20-46)12-14-27/h11-16,21,23-25,28-30,32,34H,5-10,17-19,22H2,1-4H3,(H,49,65)(H,50,61)(H,51,63)(H,52,64)(H,53,62)(H,57,58)(H,54,55,60)
• InChIKey: KFFGPVMQQGUPCX-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 330.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.11
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[1-[[1-[[2-[[5-[(4-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[1-[[1-[[1-[[1-[[2-[[5-[(4-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (CID 10306862) is N-[1-[[1-[[1-[[1-[[2-[[5-[(4-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-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-[[1-[[1-[[2-[[5-[(4-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[1-[[1-[[1-[[1-[[2-[[5-[(4-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-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)NC(CC1CCCCC1)C(=O)NC(CC(F)F)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1nnc(NC(=O)c2ccc(C#N)cc2)s1.

What is the InChIKey of N-[1-[[1-[[1-[[1-[[2-[[5-[(4-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?

The InChIKey is KFFGPVMQQGUPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54F2N12O10S2/c1-5-24(4)34(53-38(62)29(17-23(2)3)51-39(63)31-21-47-15-16-48-31)40(64)52-30(18-25-9-7-6-8-10-25)37(61)50-28(19-32(44)45)35(59)41(65)49-22-33(58)57-69(66,67)43-56-55-42(68-43)54-36(60)27-13-11-26(20-46)12-14-27/h11-16,21,23-25,28-30,32,34H,5-10,17-19,22H2,1-4H3,(H,49,65)(H,50,61)(H,51,63)(H,52,64)(H,53,62)(H,57,58)(H,54,55,60).

What are the key properties of N-[1-[[1-[[1-[[1-[[2-[[5-[(4-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?

N-[1-[[1-[[1-[[1-[[2-[[5-[(4-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide has a molecular weight of 1001.11 g/mol, XLogP of 1.91, 24 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[1-[[1-[[2-[[5-[(4-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 10306862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).