tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C29H45N3O4S — CID 18030012

About tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18030012) has the molecular formula C29H45N3O4S and a molecular weight of 531.76 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18030012
• Molecular Formula: C29H45N3O4S
• Molecular Weight: 531.76 g/mol
• Exact Mass: 531.31
• IUPAC Name: tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)NCCCCC)N(CCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C29H45N3O4S/c1-8-11-13-19-30-26(33)25(23-16-14-22(10-3)15-17-23)32(20-12-9-2)27(34)24(18-21-37-7)31-28(35)36-29(4,5)6/h3,14-17,24-25H,8-9,11-13,18-21H2,1-2,4-7H3,(H,30,33)(H,31,35)
• InChIKey: WUVIGCNSRPVAGZ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.76
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18030012) is tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NCCCCC)N(CCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1.

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

The InChIKey is WUVIGCNSRPVAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O4S/c1-8-11-13-19-30-26(33)25(23-16-14-22(10-3)15-17-23)32(20-12-9-2)27(34)24(18-21-37-7)31-28(35)36-29(4,5)6/h3,14-17,24-25H,8-9,11-13,18-21H2,1-2,4-7H3,(H,30,33)(H,31,35).

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

tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 531.76 g/mol, XLogP of 5.29, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18030012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).