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

C36H42N4O6 — CID 58316297

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

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 58316297) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]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-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 58316297
• Molecular Formula: C36H42N4O6
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.31
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]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(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)ccc2c1)C(C)C
• InChI: InChI=1S/C36H42N4O6/c1-23(2)33(38-36(45)46-3)35(44)40-18-7-11-29(40)31(41)20-25-13-14-27-22-28(16-15-26(27)19-25)37-34(43)30-12-8-17-39(30)32(42)21-24-9-5-4-6-10-24/h4-6,9-10,13-16,19,22-23,29-30,33H,7-8,11-12,17-18,20-21H2,1-3H3,(H,37,43)(H,38,45)/t29-,30-,33-/m0/s1
• InChIKey: MAKUJDGAZBNERT-NGCAANIMSA-N
• XLogP: 4.50
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	4.50
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-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]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-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 58316297) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]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-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]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-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]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(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)ccc2c1)C(C)C.

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

The InChIKey is MAKUJDGAZBNERT-NGCAANIMSA-N. The full InChI is InChI=1S/C36H42N4O6/c1-23(2)33(38-36(45)46-3)35(44)40-18-7-11-29(40)31(41)20-25-13-14-27-22-28(16-15-26(27)19-25)37-34(43)30-12-8-17-39(30)32(42)21-24-9-5-4-6-10-24/h4-6,9-10,13-16,19,22-23,29-30,33H,7-8,11-12,17-18,20-21H2,1-3H3,(H,37,43)(H,38,45)/t29-,30-,33-/m0/s1.

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

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 626.75 g/mol, XLogP of 4.50, 10 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-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58316297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).