tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C29H49N3O5 — CID 18048503

About tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18048503) has the molecular formula C29H49N3O5 and a molecular weight of 519.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18048503
• Molecular Formula: C29H49N3O5
• Molecular Weight: 519.73 g/mol
• Exact Mass: 519.37
• IUPAC Name: tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)CCC(C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(O)c1
• InChI: InChI=1S/C29H49N3O5/c1-18(2)14-15-21(7)32(25(26(34)30-20(5)6)22-12-11-13-23(33)17-22)27(35)24(16-19(3)4)31-28(36)37-29(8,9)10/h11-13,17-21,24-25,33H,14-16H2,1-10H3,(H,30,34)(H,31,36)
• InChIKey: JODGAFUSRDHJJA-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.73
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18048503) is tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CCC(C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(O)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is JODGAFUSRDHJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O5/c1-18(2)14-15-21(7)32(25(26(34)30-20(5)6)22-12-11-13-23(33)17-22)27(35)24(16-19(3)4)31-28(36)37-29(8,9)10/h11-13,17-21,24-25,33H,14-16H2,1-10H3,(H,30,34)(H,31,36).

What are the key properties of tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 519.73 g/mol, XLogP of 5.55, 12 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-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18048503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).