naphthalen-1-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]amino]pentan-2-yl]carbamate

C30H38N2O4S2 — CID 139645025

About naphthalen-1-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]amino]pentan-2-yl]carbamate

naphthalen-1-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]amino]pentan-2-yl]carbamate (PubChem CID 139645025) has the molecular formula C30H38N2O4S2 and a molecular weight of 554.78 g/mol. Its IUPAC name is naphthalen-1-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: naphthalen-1-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]amino]pentan-2-yl]carbamate
• PubChem CID: 139645025
• Molecular Formula: C30H38N2O4S2
• Molecular Weight: 554.78 g/mol
• Exact Mass: 554.23
• IUPAC Name: naphthalen-1-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]amino]pentan-2-yl]carbamate
• SMILES: CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1cccc2ccccc12)C(=O)CSCc1ccsc1
• InChI: InChI=1S/C30H38N2O4S2/c1-4-5-13-26(28(33)20-38-19-22-14-15-37-18-22)31-29(34)27(16-21(2)3)32-30(35)36-17-24-11-8-10-23-9-6-7-12-25(23)24/h6-12,14-15,18,21,26-27H,4-5,13,16-17,19-20H2,1-3H3,(H,31,34)(H,32,35)/t26-,27-/m0/s1
• InChIKey: USWVCILAZZNLGS-SVBPBHIXSA-N
• XLogP: 6.72
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.78
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]amino]pentan-2-yl]carbamate?

The IUPAC name of naphthalen-1-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]amino]pentan-2-yl]carbamate (CID 139645025) is naphthalen-1-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]amino]pentan-2-yl]carbamate.

What is the SMILES notation for naphthalen-1-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]amino]pentan-2-yl]carbamate?

The canonical SMILES for naphthalen-1-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]amino]pentan-2-yl]carbamate is CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1cccc2ccccc12)C(=O)CSCc1ccsc1.

What is the InChIKey of naphthalen-1-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]amino]pentan-2-yl]carbamate?

The InChIKey is USWVCILAZZNLGS-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H38N2O4S2/c1-4-5-13-26(28(33)20-38-19-22-14-15-37-18-22)31-29(34)27(16-21(2)3)32-30(35)36-17-24-11-8-10-23-9-6-7-12-25(23)24/h6-12,14-15,18,21,26-27H,4-5,13,16-17,19-20H2,1-3H3,(H,31,34)(H,32,35)/t26-,27-/m0/s1.

What are the key properties of naphthalen-1-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]amino]pentan-2-yl]carbamate?

naphthalen-1-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]amino]pentan-2-yl]carbamate has a molecular weight of 554.78 g/mol, XLogP of 6.72, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-1-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 139645025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).