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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H54N6O7 — CID 58316304

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]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58316304) has the molecular formula C44H54N6O7 and a molecular weight of 778.95 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]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58316304
• Molecular Formula: C44H54N6O7
• Molecular Weight: 778.95 g/mol
• Exact Mass: 778.41
• 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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(c2ccc(-c3ccc4cc(NC(=O)[C@]5(C)CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)ccc4c3)cc2)=CC1)C(C)C
• InChI: InChI=1S/C44H54N6O7/c1-26(2)37(47-42(54)56-6)39(51)49-22-8-10-36(49)35-20-19-34(46-35)29-13-11-28(12-14-29)30-15-16-32-25-33(18-17-31(32)24-30)45-41(53)44(5)21-9-23-50(44)40(52)38(27(3)4)48-43(55)57-7/h11-19,24-27,36-38H,8-10,20-23H2,1-7H3,(H,45,53)(H,47,54)(H,48,55)/t36-,37-,38-,44-/m0/s1
• InChIKey: QHUPHIQKIUDLRS-DXUXRAHUSA-N
• XLogP: 6.76
• TPSA: 158.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.95
LogP ≤ 5	6.76
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]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58316304) 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]pyrrolidin-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]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(c2ccc(-c3ccc4cc(NC(=O)[C@]5(C)CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)ccc4c3)cc2)=CC1)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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QHUPHIQKIUDLRS-DXUXRAHUSA-N. The full InChI is InChI=1S/C44H54N6O7/c1-26(2)37(47-42(54)56-6)39(51)49-22-8-10-36(49)35-20-19-34(46-35)29-13-11-28(12-14-29)30-15-16-32-25-33(18-17-31(32)24-30)45-41(53)44(5)21-9-23-50(44)40(52)38(27(3)4)48-43(55)57-7/h11-19,24-27,36-38H,8-10,20-23H2,1-7H3,(H,45,53)(H,47,54)(H,48,55)/t36-,37-,38-,44-/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]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 778.95 g/mol, XLogP of 6.76, 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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58316304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).