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

C46H52N6O6 — CID 158027530

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

methyl N-[(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158027530) has the molecular formula C46H52N6O6 and a molecular weight of 784.96 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]naphthalen-1-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-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 158027530
• Molecular Formula: C46H52N6O6
• Molecular Weight: 784.96 g/mol
• Exact Mass: 784.39
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2cccc3c(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)cccc23)C1)C(C)C
• InChI: InChI=1S/C46H52N6O6/c1-27(2)41(49-45(55)57-5)43(53)51-21-9-15-39(51)37-23-31(25-47-37)29-17-19-30(20-18-29)33-11-7-14-36-34(12-8-13-35(33)36)32-24-38(48-26-32)40-16-10-22-52(40)44(54)42(28(3)4)50-46(56)58-6/h7-8,10-14,16-20,25-28,39-42H,9,15,21-24H2,1-6H3,(H,49,55)(H,50,56)/t39-,40-,41-,42-/m0/s1
• InChIKey: FGTWZAGNWPTPBY-IWWWZYECSA-N
• XLogP: 7.40
• TPSA: 142.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.96
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]naphthalen-1-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-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158027530) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]naphthalen-1-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-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]naphthalen-1-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-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2cccc3c(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)cccc23)C1)C(C)C.

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

The InChIKey is FGTWZAGNWPTPBY-IWWWZYECSA-N. The full InChI is InChI=1S/C46H52N6O6/c1-27(2)41(49-45(55)57-5)43(53)51-21-9-15-39(51)37-23-31(25-47-37)29-17-19-30(20-18-29)33-11-7-14-36-34(12-8-13-35(33)36)32-24-38(48-26-32)40-16-10-22-52(40)44(54)42(28(3)4)50-46(56)58-6/h7-8,10-14,16-20,25-28,39-42H,9,15,21-24H2,1-6H3,(H,49,55)(H,50,56)/t39-,40-,41-,42-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 784.96 g/mol, XLogP of 7.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158027530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).