[1-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C31H37N3O4S — CID 11295769

About [1-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

[1-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 11295769) has the molecular formula C31H37N3O4S and a molecular weight of 547.72 g/mol. Its IUPAC name is [1-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

• Compound Name: [1-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
• PubChem CID: 11295769
• Molecular Formula: C31H37N3O4S
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.25
• IUPAC Name: [1-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
• SMILES: CCCC[C@H](NC(=O)OCC1(Cc2nc(-c3ccccc3)cs2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
• InChI: InChI=1S/C31H37N3O4S/c1-3-4-16-25(28(35)29(36)32-22(2)23-12-7-5-8-13-23)34-30(37)38-21-31(17-11-18-31)19-27-33-26(20-39-27)24-14-9-6-10-15-24/h5-10,12-15,20,22,25H,3-4,11,16-19,21H2,1-2H3,(H,32,36)(H,34,37)/t22-,25+/m1/s1
• InChIKey: ISHCEXUJASEBMO-RDGATRHJSA-N
• XLogP: 6.25
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

The IUPAC name of [1-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 11295769) is [1-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

What is the SMILES notation for [1-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

The canonical SMILES for [1-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)OCC1(Cc2nc(-c3ccccc3)cs2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1.

What is the InChIKey of [1-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

The InChIKey is ISHCEXUJASEBMO-RDGATRHJSA-N. The full InChI is InChI=1S/C31H37N3O4S/c1-3-4-16-25(28(35)29(36)32-22(2)23-12-7-5-8-13-23)34-30(37)38-21-31(17-11-18-31)19-27-33-26(20-39-27)24-14-9-6-10-15-24/h5-10,12-15,20,22,25H,3-4,11,16-19,21H2,1-2H3,(H,32,36)(H,34,37)/t22-,25+/m1/s1.

What are the key properties of [1-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

[1-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 547.72 g/mol, XLogP of 6.25, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 11295769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).