methyl N-[1-[2-[3-[4-[5-[4-[5-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C54H69N9O5 — CID 90779183

About methyl N-[1-[2-[3-[4-[5-[4-[5-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[3-[4-[5-[4-[5-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90779183) has the molecular formula C54H69N9O5 and a molecular weight of 924.20 g/mol. Its IUPAC name is methyl N-[1-[2-[3-[4-[5-[4-[5-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[3-[4-[5-[4-[5-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90779183
• Molecular Formula: C54H69N9O5
• Molecular Weight: 924.20 g/mol
• Exact Mass: 923.54
• IUPAC Name: methyl N-[1-[2-[3-[4-[5-[4-[5-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1cc(-c2ccc(C3CCC(c4ccc(-c5cc(C6CCCN6C(=O)C(NC(C)=O)C(C)C)[nH]n5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)n[nH]1)C(C)C
• InChI: InChI=1S/C54H69N9O5/c1-32(2)49(55-34(5)64)51(65)61-28-10-12-47(61)43-30-41(57-59-43)35-14-18-37(19-15-35)45-26-27-46(63(45)40-24-22-39(23-25-40)54(6,7)8)38-20-16-36(17-21-38)42-31-44(60-58-42)48-13-11-29-62(48)52(66)50(33(3)4)56-53(67)68-9/h14-25,30-33,45-50H,10-13,26-29H2,1-9H3,(H,55,64)(H,56,67)(H,57,59)(H,58,60)
• InChIKey: UMFQXLUBIGFIPU-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 168.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.20
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[2-[3-[4-[5-[4-[5-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90779183) is methyl N-[1-[2-[3-[4-[5-[4-[5-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[2-[3-[4-[5-[4-[5-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1cc(-c2ccc(C3CCC(c4ccc(-c5cc(C6CCCN6C(=O)C(NC(C)=O)C(C)C)[nH]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-[5-[4-[5-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is UMFQXLUBIGFIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H69N9O5/c1-32(2)49(55-34(5)64)51(65)61-28-10-12-47(61)43-30-41(57-59-43)35-14-18-37(19-15-35)45-26-27-46(63(45)40-24-22-39(23-25-40)54(6,7)8)38-20-16-36(17-21-38)42-31-44(60-58-42)48-13-11-29-62(48)52(66)50(33(3)4)56-53(67)68-9/h14-25,30-33,45-50H,10-13,26-29H2,1-9H3,(H,55,64)(H,56,67)(H,57,59)(H,58,60).

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

methyl N-[1-[2-[3-[4-[5-[4-[5-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 924.20 g/mol, XLogP of 9.72, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[3-[4-[5-[4-[5-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90779183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).