methyl N-[(2S)-1-[(2S)-2-[3-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methoxy]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C38H49N9O7 — CID 90048891

About methyl N-[(2S)-1-[(2S)-2-[3-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methoxy]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[3-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methoxy]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90048891) has the molecular formula C38H49N9O7 and a molecular weight of 743.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[3-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methoxy]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[3-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methoxy]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90048891
• Molecular Formula: C38H49N9O7
• Molecular Weight: 743.87 g/mol
• Exact Mass: 743.38
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[3-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methoxy]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)n[nH]1)C(C)C
• InChI: InChI=1S/C38H49N9O7/c1-21(2)30(41-37(50)52-5)35(48)46-17-7-9-28(46)33-39-26-16-11-23(19-27(26)40-33)20-54-25-14-12-24(13-15-25)32-43-34(45-44-32)29-10-8-18-47(29)36(49)31(22(3)4)42-38(51)53-6/h11-16,19,21-22,28-31H,7-10,17-18,20H2,1-6H3,(H,39,40)(H,41,50)(H,42,51)(H,43,44,45)/t28-,29-,30-,31-/m0/s1
• InChIKey: PKPLEBWPFJHOQT-ORYMTKCHSA-N
• XLogP: 5.02
• TPSA: 196.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.87
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[3-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methoxy]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[3-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methoxy]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90048891) is methyl N-[(2S)-1-[(2S)-2-[3-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methoxy]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-[(2S)-1-[(2S)-2-[3-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methoxy]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[3-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methoxy]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)n[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[3-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methoxy]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PKPLEBWPFJHOQT-ORYMTKCHSA-N. The full InChI is InChI=1S/C38H49N9O7/c1-21(2)30(41-37(50)52-5)35(48)46-17-7-9-28(46)33-39-26-16-11-23(19-27(26)40-33)20-54-25-14-12-24(13-15-25)32-43-34(45-44-32)29-10-8-18-47(29)36(49)31(22(3)4)42-38(51)53-6/h11-16,19,21-22,28-31H,7-10,17-18,20H2,1-6H3,(H,39,40)(H,41,50)(H,42,51)(H,43,44,45)/t28-,29-,30-,31-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[3-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methoxy]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[3-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methoxy]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 743.87 g/mol, XLogP of 5.02, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[3-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methoxy]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90048891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).