tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C27H43N3O4S — CID 18058541

About tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18058541) has the molecular formula C27H43N3O4S and a molecular weight of 505.73 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18058541
• Molecular Formula: C27H43N3O4S
• Molecular Weight: 505.73 g/mol
• Exact Mass: 505.30
• IUPAC Name: tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NC(C)CCC)N(CCCC)C(=O)C(CS)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C27H43N3O4S/c1-8-11-16-30(25(32)22(18-35)29-26(33)34-27(5,6)7)23(24(31)28-19(4)13-9-2)21-15-12-14-20(10-3)17-21/h10,12,14-15,17,19,22-23,35H,3,8-9,11,13,16,18H2,1-2,4-7H3,(H,28,31)(H,29,33)
• InChIKey: WQQIIZKXEVMSHF-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.73
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18058541) is tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NC(C)CCC)N(CCCC)C(=O)C(CS)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is WQQIIZKXEVMSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O4S/c1-8-11-16-30(25(32)22(18-35)29-26(33)34-27(5,6)7)23(24(31)28-19(4)13-9-2)21-15-12-14-20(10-3)17-21/h10,12,14-15,17,19,22-23,35H,3,8-9,11,13,16,18H2,1-2,4-7H3,(H,28,31)(H,29,33).

What are the key properties of tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 505.73 g/mol, XLogP of 5.13, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18058541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).