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

C41H61F2N11O10S2 — CID 6482432

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

N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-5,5-difluoro-1-[[2-[[5-(hexanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (PubChem CID 6482432) has the molecular formula C41H61F2N11O10S2 and a molecular weight of 970.14 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-5,5-difluoro-1-[[2-[[5-(hexanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-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-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-5,5-difluoro-1-[[2-[[5-(hexanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 6482432
• Molecular Formula: C41H61F2N11O10S2
• Molecular Weight: 970.14 g/mol
• Exact Mass: 969.40
• IUPAC Name: N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-5,5-difluoro-1-[[2-[[5-(hexanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
• SMILES: CCCCCC(=O)Nc1nnc(S(=O)(=O)NC(=O)CNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@H](CC2CCCCC2)NC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)c2cnccn2)[C@@H](C)CC)s1
• InChI: InChI=1S/C41H61F2N11O10S2/c1-6-8-10-15-31(55)50-40-52-53-41(65-40)66(63,64)54-32(56)22-46-39(62)34(57)26(20-30(42)43)47-35(58)28(19-25-13-11-9-12-14-25)49-38(61)33(24(5)7-2)51-36(59)27(18-23(3)4)48-37(60)29-21-44-16-17-45-29/h16-17,21,23-28,30,33H,6-15,18-20,22H2,1-5H3,(H,46,62)(H,47,58)(H,48,60)(H,49,61)(H,51,59)(H,54,56)(H,50,52,55)/t24-,26-,27-,28-,33?/m0/s1
• InChIKey: MCKHLCBEWDSTMX-UOLLTRJHSA-N
• XLogP: 2.31
• TPSA: 306.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.14
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-5,5-difluoro-1-[[2-[[5-(hexanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-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-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-5,5-difluoro-1-[[2-[[5-(hexanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (CID 6482432) is N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-5,5-difluoro-1-[[2-[[5-(hexanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-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-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-5,5-difluoro-1-[[2-[[5-(hexanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-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-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-5,5-difluoro-1-[[2-[[5-(hexanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide is CCCCCC(=O)Nc1nnc(S(=O)(=O)NC(=O)CNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@H](CC2CCCCC2)NC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)c2cnccn2)[C@@H](C)CC)s1.

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

The InChIKey is MCKHLCBEWDSTMX-UOLLTRJHSA-N. The full InChI is InChI=1S/C41H61F2N11O10S2/c1-6-8-10-15-31(55)50-40-52-53-41(65-40)66(63,64)54-32(56)22-46-39(62)34(57)26(20-30(42)43)47-35(58)28(19-25-13-11-9-12-14-25)49-38(61)33(24(5)7-2)51-36(59)27(18-23(3)4)48-37(60)29-21-44-16-17-45-29/h16-17,21,23-28,30,33H,6-15,18-20,22H2,1-5H3,(H,46,62)(H,47,58)(H,48,60)(H,49,61)(H,51,59)(H,54,56)(H,50,52,55)/t24-,26-,27-,28-,33?/m0/s1.

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

N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-5,5-difluoro-1-[[2-[[5-(hexanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-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 970.14 g/mol, XLogP of 2.31, 27 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-5,5-difluoro-1-[[2-[[5-(hexanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-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 6482432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).