tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C29H47N3O4 — CID 18022916

About tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18022916) has the molecular formula C29H47N3O4 and a molecular weight of 501.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18022916
• Molecular Formula: C29H47N3O4
• Molecular Weight: 501.71 g/mol
• Exact Mass: 501.36
• IUPAC Name: tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NC(C)CCC)N(CCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)c1
• InChI: InChI=1S/C29H47N3O4/c1-10-15-21(6)30-26(33)25(23-17-14-16-22(13-4)19-23)32(18-11-2)27(34)24(20(5)12-3)31-28(35)36-29(7,8)9/h13-14,16-17,19-21,24-25H,4,10-12,15,18H2,1-3,5-9H3,(H,30,33)(H,31,35)
• InChIKey: CTKUASSJSQUWON-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.71
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18022916) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NC(C)CCC)N(CCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is CTKUASSJSQUWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O4/c1-10-15-21(6)30-26(33)25(23-17-14-16-22(13-4)19-23)32(18-11-2)27(34)24(20(5)12-3)31-28(35)36-29(7,8)9/h13-14,16-17,19-21,24-25H,4,10-12,15,18H2,1-3,5-9H3,(H,30,33)(H,31,35).

What are the key properties of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 501.71 g/mol, XLogP of 5.85, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18022916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).