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

C44H54N6O7 — CID 58316460

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

methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58316460) has the molecular formula C44H54N6O7 and a molecular weight of 778.95 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58316460
• Molecular Formula: C44H54N6O7
• Molecular Weight: 778.95 g/mol
• Exact Mass: 778.41
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=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/C44H54N6O7/c1-26(2)37(47-42(54)56-6)40(52)49-22-8-10-35(49)39(51)45-33-18-17-31-24-30(15-16-32(31)25-33)28-11-13-29(14-12-28)34-19-20-36(46-34)44(5)21-9-23-50(44)41(53)38(27(3)4)48-43(55)57-7/h11-19,24-27,35,37-38H,8-10,20-23H2,1-7H3,(H,45,51)(H,47,54)(H,48,55)/t35-,37-,38-,44-/m0/s1
• InChIKey: YNEYMYYIEKQZJO-AYEBJLQRSA-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-[[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58316460) is methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=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-[[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YNEYMYYIEKQZJO-AYEBJLQRSA-N. The full InChI is InChI=1S/C44H54N6O7/c1-26(2)37(47-42(54)56-6)40(52)49-22-8-10-35(49)39(51)45-33-18-17-31-24-30(15-16-32(31)25-33)28-11-13-29(14-12-28)34-19-20-36(46-34)44(5)21-9-23-50(44)41(53)38(27(3)4)48-43(55)57-7/h11-19,24-27,35,37-38H,8-10,20-23H2,1-7H3,(H,45,51)(H,47,54)(H,48,55)/t35-,37-,38-,44-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]naphthalen-2-yl]carbamoyl]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-[[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58316460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).