methyl N-[1-[2-[3-[4-[1-(4-tert-butylphenyl)-5-[4-[5-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C53H70N10O6 — CID 91119624

About methyl N-[1-[2-[3-[4-[1-(4-tert-butylphenyl)-5-[4-[5-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[3-[4-[1-(4-tert-butylphenyl)-5-[4-[5-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91119624) has the molecular formula C53H70N10O6 and a molecular weight of 943.21 g/mol. Its IUPAC name is methyl N-[1-[2-[3-[4-[1-(4-tert-butylphenyl)-5-[4-[5-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[3-[4-[1-(4-tert-butylphenyl)-5-[4-[5-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91119624
• Molecular Formula: C53H70N10O6
• Molecular Weight: 943.21 g/mol
• Exact Mass: 942.55
• IUPAC Name: methyl N-[1-[2-[3-[4-[1-(4-tert-butylphenyl)-5-[4-[5-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NCCCCc1cc(-c2ccc(C3CCC(c4ccc(-c5n[nH]c(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)n5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)n[nH]1)C(C)C
• InChI: InChI=1S/C53H70N10O6/c1-32(2)45(55-51(66)68-8)49(64)54-29-11-10-13-39-31-41(59-58-39)34-15-17-35(18-16-34)42-27-28-43(63(42)40-25-23-38(24-26-40)53(5,6)7)36-19-21-37(22-20-36)47-57-48(61-60-47)44-14-12-30-62(44)50(65)46(33(3)4)56-52(67)69-9/h15-26,31-33,42-46H,10-14,27-30H2,1-9H3,(H,54,64)(H,55,66)(H,56,67)(H,58,59)(H,57,60,61)
• InChIKey: FLNSNYDFTFZEPC-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 199.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.21
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[3-[4-[1-(4-tert-butylphenyl)-5-[4-[5-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[3-[4-[1-(4-tert-butylphenyl)-5-[4-[5-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91119624) is methyl N-[1-[2-[3-[4-[1-(4-tert-butylphenyl)-5-[4-[5-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[3-[4-[1-(4-tert-butylphenyl)-5-[4-[5-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[3-[4-[1-(4-tert-butylphenyl)-5-[4-[5-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NCCCCc1cc(-c2ccc(C3CCC(c4ccc(-c5n[nH]c(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)n5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)n[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[3-[4-[1-(4-tert-butylphenyl)-5-[4-[5-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FLNSNYDFTFZEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H70N10O6/c1-32(2)45(55-51(66)68-8)49(64)54-29-11-10-13-39-31-41(59-58-39)34-15-17-35(18-16-34)42-27-28-43(63(42)40-25-23-38(24-26-40)53(5,6)7)36-19-21-37(22-20-36)47-57-48(61-60-47)44-14-12-30-62(44)50(65)46(33(3)4)56-52(67)69-9/h15-26,31-33,42-46H,10-14,27-30H2,1-9H3,(H,54,64)(H,55,66)(H,56,67)(H,58,59)(H,57,60,61).

What are the key properties of methyl N-[1-[2-[3-[4-[1-(4-tert-butylphenyl)-5-[4-[5-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[3-[4-[1-(4-tert-butylphenyl)-5-[4-[5-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 943.21 g/mol, XLogP of 9.11, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[3-[4-[1-(4-tert-butylphenyl)-5-[4-[5-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91119624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).