tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C26H41N3O5 — CID 18033536

About tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18033536) has the molecular formula C26H41N3O5 and a molecular weight of 475.63 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18033536
• Molecular Formula: C26H41N3O5
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.30
• IUPAC Name: tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1cccc(C)c1C
• InChI: InChI=1S/C26H41N3O5/c1-9-12-18(4)27-23(31)22(20-14-11-13-17(3)19(20)5)29(15-10-2)24(32)21(16-30)28-25(33)34-26(6,7)8/h10-11,13-14,18,21-22,30H,2,9,12,15-16H2,1,3-8H3,(H,27,31)(H,28,33)
• InChIKey: SPBVVTIKDOCRHH-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18033536) is tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is C=CCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1cccc(C)c1C.

What is the InChIKey of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is SPBVVTIKDOCRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O5/c1-9-12-18(4)27-23(31)22(20-14-11-13-17(3)19(20)5)29(15-10-2)24(32)21(16-30)28-25(33)34-26(6,7)8/h10-11,13-14,18,21-22,30H,2,9,12,15-16H2,1,3-8H3,(H,27,31)(H,28,33).

What are the key properties of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 475.63 g/mol, XLogP of 3.55, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18033536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).