methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H56N6O7 — CID 58316240

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58316240) has the molecular formula C45H56N6O7 and a molecular weight of 792.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58316240
• Molecular Formula: C45H56N6O7
• Molecular Weight: 792.98 g/mol
• Exact Mass: 792.42
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)C(=O)Nc1ccc2cc(-c3ccc(C4=CCC([C@]5(C)CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)=N4)cc3)ccc2c1)C(C)C
• InChI: InChI=1S/C45H56N6O7/c1-27(2)37(48-42(55)57-7)39(52)50-23-9-21-44(50,5)36-20-19-35(47-36)30-13-11-29(12-14-30)31-15-16-33-26-34(18-17-32(33)25-31)46-41(54)45(6)22-10-24-51(45)40(53)38(28(3)4)49-43(56)58-8/h11-19,25-28,37-38H,9-10,20-24H2,1-8H3,(H,46,54)(H,48,55)(H,49,56)/t37-,38-,44-,45-/m0/s1
• InChIKey: VBZRJOSIYNUDDL-DWUUGNAVSA-N
• XLogP: 7.15
• TPSA: 158.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.98
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58316240) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)C(=O)Nc1ccc2cc(-c3ccc(C4=CCC([C@]5(C)CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)=N4)cc3)ccc2c1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VBZRJOSIYNUDDL-DWUUGNAVSA-N. The full InChI is InChI=1S/C45H56N6O7/c1-27(2)37(48-42(55)57-7)39(52)50-23-9-21-44(50,5)36-20-19-35(47-36)30-13-11-29(12-14-30)31-15-16-33-26-34(18-17-32(33)25-31)46-41(54)45(6)22-10-24-51(45)40(53)38(28(3)4)49-43(56)58-8/h11-19,25-28,37-38H,9-10,20-24H2,1-8H3,(H,46,54)(H,48,55)(H,49,56)/t37-,38-,44-,45-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 792.98 g/mol, XLogP of 7.15, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58316240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).