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

C29H49N3O4 — CID 18042758

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

tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 18042758) has the molecular formula C29H49N3O4 and a molecular weight of 503.73 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 18042758
• Molecular Formula: C29H49N3O4
• Molecular Weight: 503.73 g/mol
• Exact Mass: 503.37
• IUPAC Name: tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxobutan-2-yl]carbamate
• SMILES: Cc1ccccc1C(C(=O)NC(C)C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C29H49N3O4/c1-18(2)16-17-22(8)32(27(34)24(19(3)4)31-28(35)36-29(9,10)11)25(26(33)30-20(5)6)23-15-13-12-14-21(23)7/h12-15,18-20,22,24-25H,16-17H2,1-11H3,(H,30,33)(H,31,35)
• InChIKey: LNMNOSSZWIRWNR-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.73
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxobutan-2-yl]carbamate (CID 18042758) is tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxobutan-2-yl]carbamate is Cc1ccccc1C(C(=O)NC(C)C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)CCC(C)C.

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

The InChIKey is LNMNOSSZWIRWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O4/c1-18(2)16-17-22(8)32(27(34)24(19(3)4)31-28(35)36-29(9,10)11)25(26(33)30-20(5)6)23-15-13-12-14-21(23)7/h12-15,18-20,22,24-25H,16-17H2,1-11H3,(H,30,33)(H,31,35).

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

tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 503.73 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18042758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).