tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C27H45N3O4S — CID 18028827

About tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18028827) has the molecular formula C27H45N3O4S and a molecular weight of 507.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18028827
• Molecular Formula: C27H45N3O4S
• Molecular Weight: 507.74 g/mol
• Exact Mass: 507.31
• IUPAC Name: tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1ccc(C)cc1)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C27H45N3O4S/c1-9-10-11-17-28-24(31)23(21-14-12-20(4)13-15-21)30(19(2)3)25(32)22(16-18-35-8)29-26(33)34-27(5,6)7/h12-15,19,22-23H,9-11,16-18H2,1-8H3,(H,28,31)(H,29,33)
• InChIKey: URTPHUVHXKSXLD-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.74
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18028827) is tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCCCNC(=O)C(c1ccc(C)cc1)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is URTPHUVHXKSXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O4S/c1-9-10-11-17-28-24(31)23(21-14-12-20(4)13-15-21)30(19(2)3)25(32)22(16-18-35-8)29-26(33)34-27(5,6)7/h12-15,19,22-23H,9-11,16-18H2,1-8H3,(H,28,31)(H,29,33).

What are the key properties of tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 507.74 g/mol, XLogP of 5.23, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18028827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).