tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C32H47N3O6S — CID 18031714

About tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18031714) has the molecular formula C32H47N3O6S and a molecular weight of 601.81 g/mol. Its IUPAC name is tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18031714
• Molecular Formula: C32H47N3O6S
• Molecular Weight: 601.81 g/mol
• Exact Mass: 601.32
• IUPAC Name: tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(O)cc1
• InChI: InChI=1S/C32H47N3O6S/c1-7-8-9-10-11-21-35(30(38)27(20-22-42-6)34-31(39)41-32(2,3)4)28(23-12-16-25(36)17-13-23)29(37)33-24-14-18-26(40-5)19-15-24/h12-19,27-28,36H,7-11,20-22H2,1-6H3,(H,33,37)(H,34,39)
• InChIKey: YFPQZKKQHFFFSR-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.81
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18031714) is tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(O)cc1.

What is the InChIKey of tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YFPQZKKQHFFFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O6S/c1-7-8-9-10-11-21-35(30(38)27(20-22-42-6)34-31(39)41-32(2,3)4)28(23-12-16-25(36)17-13-23)29(37)33-24-14-18-26(40-5)19-15-24/h12-19,27-28,36H,7-11,20-22H2,1-6H3,(H,33,37)(H,34,39).

What are the key properties of tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 601.81 g/mol, XLogP of 6.53, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18031714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).