methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate

C42H46N4O6 — CID 58316327

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 58316327) has the molecular formula C42H46N4O6 and a molecular weight of 702.85 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 58316327
• Molecular Formula: C42H46N4O6
• Molecular Weight: 702.85 g/mol
• Exact Mass: 702.34
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3)ccc2c1)C(C)C
• InChI: InChI=1S/C42H46N4O6/c1-27(2)39(44-42(51)52-3)41(50)46-22-7-11-35(46)37(47)24-29-13-14-33-26-32(16-15-31(33)23-29)30-17-19-34(20-18-30)43-40(49)36-12-8-21-45(36)38(48)25-28-9-5-4-6-10-28/h4-6,9-10,13-20,23,26-27,35-36,39H,7-8,11-12,21-22,24-25H2,1-3H3,(H,43,49)(H,44,51)/t35-,36-,39-/m0/s1
• InChIKey: YUISXYUDNQAKFG-YFTHYISFSA-N
• XLogP: 6.16
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.85
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 58316327) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3)ccc2c1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is YUISXYUDNQAKFG-YFTHYISFSA-N. The full InChI is InChI=1S/C42H46N4O6/c1-27(2)39(44-42(51)52-3)41(50)46-22-7-11-35(46)37(47)24-29-13-14-33-26-32(16-15-31(33)23-29)30-17-19-34(20-18-30)43-40(49)36-12-8-21-45(36)38(48)25-28-9-5-4-6-10-28/h4-6,9-10,13-20,23,26-27,35-36,39H,7-8,11-12,21-22,24-25H2,1-3H3,(H,43,49)(H,44,51)/t35-,36-,39-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 702.85 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58316327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).