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

C24H35N3O4S — CID 18055601

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

tert-butyl N-[1-[ethynyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18055601) has the molecular formula C24H35N3O4S and a molecular weight of 461.63 g/mol. Its IUPAC name is tert-butyl N-[1-[ethynyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[ethynyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18055601
• Molecular Formula: C24H35N3O4S
• Molecular Weight: 461.63 g/mol
• Exact Mass: 461.23
• IUPAC Name: tert-butyl N-[1-[ethynyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: C#CN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1cccc(C)c1
• InChI: InChI=1S/C24H35N3O4S/c1-8-11-17(4)25-21(28)20(18-13-10-12-16(3)14-18)27(9-2)22(29)19(15-32)26-23(30)31-24(5,6)7/h2,10,12-14,17,19-20,32H,8,11,15H2,1,3-7H3,(H,25,28)(H,26,30)
• InChIKey: YNBAPLXIWFIUKG-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.63
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[ethynyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18055601) is tert-butyl N-[1-[ethynyl-[1-(3-methylphenyl)-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-[ethynyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[ethynyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is C#CN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1cccc(C)c1.

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

The InChIKey is YNBAPLXIWFIUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4S/c1-8-11-17(4)25-21(28)20(18-13-10-12-16(3)14-18)27(9-2)22(29)19(15-32)26-23(30)31-24(5,6)7/h2,10,12-14,17,19-20,32H,8,11,15H2,1,3-7H3,(H,25,28)(H,26,30).

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

tert-butyl N-[1-[ethynyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 461.63 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[ethynyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18055601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).