butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]carbamate

C28H38N4O6S — CID 71068684

About butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]carbamate

butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]carbamate (PubChem CID 71068684) has the molecular formula C28H38N4O6S and a molecular weight of 558.70 g/mol. Its IUPAC name is butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 71068684
• Molecular Formula: C28H38N4O6S
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.25
• IUPAC Name: butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCCCOC(=O)N[C@@H](CSCO)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
• InChI: InChI=1S/C28H38N4O6S/c1-2-3-14-38-28(37)31-23(17-39-18-33)27(36)32-13-7-6-10-24(32)26(35)30-22(25(29)34)16-19-11-12-20-8-4-5-9-21(20)15-19/h4-5,8-9,11-12,15,22-24,33H,2-3,6-7,10,13-14,16-18H2,1H3,(H2,29,34)(H,30,35)(H,31,37)/t22-,23-,24-/m0/s1
• InChIKey: PPJRZUVJCPAPIP-HJOGWXRNSA-N
• XLogP: 2.31
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]carbamate (CID 71068684) is butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]carbamate is CCCCOC(=O)N[C@@H](CSCO)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O.

What is the InChIKey of butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is PPJRZUVJCPAPIP-HJOGWXRNSA-N. The full InChI is InChI=1S/C28H38N4O6S/c1-2-3-14-38-28(37)31-23(17-39-18-33)27(36)32-13-7-6-10-24(32)26(35)30-22(25(29)34)16-19-11-12-20-8-4-5-9-21(20)15-19/h4-5,8-9,11-12,15,22-24,33H,2-3,6-7,10,13-14,16-18H2,1H3,(H2,29,34)(H,30,35)(H,31,37)/t22-,23-,24-/m0/s1.

What are the key properties of butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]carbamate?

butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 558.70 g/mol, XLogP of 2.31, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71068684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).