benzyl N-[1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate

C30H37N3O5S — CID 59263856

About benzyl N-[1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate

benzyl N-[1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate (PubChem CID 59263856) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is benzyl N-[1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate
• PubChem CID: 59263856
• Molecular Formula: C30H37N3O5S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.25
• IUPAC Name: benzyl N-[1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate
• SMILES: C=CC(=O)N(CC(C)N(CCc1ccc(O)c2[nH]c(=O)sc12)C(=O)OCc1ccccc1)C1CCCCCC1
• InChI: InChI=1S/C30H37N3O5S/c1-3-26(35)33(24-13-9-4-5-10-14-24)19-21(2)32(30(37)38-20-22-11-7-6-8-12-22)18-17-23-15-16-25(34)27-28(23)39-29(36)31-27/h3,6-8,11-12,15-16,21,24,34H,1,4-5,9-10,13-14,17-20H2,2H3,(H,31,36)
• InChIKey: VXOUPTZFVAMUHA-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 102.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate?

The IUPAC name of benzyl N-[1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate (CID 59263856) is benzyl N-[1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate.

What is the SMILES notation for benzyl N-[1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate?

The canonical SMILES for benzyl N-[1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate is C=CC(=O)N(CC(C)N(CCc1ccc(O)c2[nH]c(=O)sc12)C(=O)OCc1ccccc1)C1CCCCCC1.

What is the InChIKey of benzyl N-[1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate?

The InChIKey is VXOUPTZFVAMUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-3-26(35)33(24-13-9-4-5-10-14-24)19-21(2)32(30(37)38-20-22-11-7-6-8-12-22)18-17-23-15-16-25(34)27-28(23)39-29(36)31-27/h3,6-8,11-12,15-16,21,24,34H,1,4-5,9-10,13-14,17-20H2,2H3,(H,31,36).

What are the key properties of benzyl N-[1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate?

benzyl N-[1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate has a molecular weight of 551.71 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate is sourced from PubChem (CID 59263856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).