methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C57H61N13O6 — CID 157440673

About methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 157440673) has the molecular formula C57H61N13O6 and a molecular weight of 1024.20 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 157440673
• Molecular Formula: C57H61N13O6
• Molecular Weight: 1024.20 g/mol
• Exact Mass: 1023.49
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC(n2cc(-c3ccccc3)nn2)C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](n6cc(-c7ccccc7)nn6)CN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C57H61N13O6/c1-34(2)52(61-51(72)33-71)55(73)68-30-44(70-32-48(64-66-70)40-14-10-7-11-15-40)26-50(68)54-59-28-46(60-54)41-22-20-37(21-23-41)36-16-18-38(19-17-36)42-24-45(58-27-42)49-25-43(69-31-47(63-65-69)39-12-8-6-9-13-39)29-67(49)56(74)53(35(3)4)62-57(75)76-5/h6-23,27-28,31-32,34-35,43-44,49-50,52-53,71H,24-26,29-30,33H2,1-5H3,(H,59,60)(H,61,72)(H,62,75)/t43?,44-,49+,50+,52+,53+/m1/s1
• InChIKey: IWNZNDJSOMFDAA-INQLWIHXSA-N
• XLogP: 7.32
• TPSA: 230.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.20
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 157440673) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC(n2cc(-c3ccccc3)nn2)C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](n6cc(-c7ccccc7)nn6)CN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is IWNZNDJSOMFDAA-INQLWIHXSA-N. The full InChI is InChI=1S/C57H61N13O6/c1-34(2)52(61-51(72)33-71)55(73)68-30-44(70-32-48(64-66-70)40-14-10-7-11-15-40)26-50(68)54-59-28-46(60-54)41-22-20-37(21-23-41)36-16-18-38(19-17-36)42-24-45(58-27-42)49-25-43(69-31-47(63-65-69)39-12-8-6-9-13-39)29-67(49)56(74)53(35(3)4)62-57(75)76-5/h6-23,27-28,31-32,34-35,43-44,49-50,52-53,71H,24-26,29-30,33H2,1-5H3,(H,59,60)(H,61,72)(H,62,75)/t43?,44-,49+,50+,52+,53+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1024.20 g/mol, XLogP of 7.32, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157440673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).