tert-butyl N-[1-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C34H45N3O4 — CID 18041761

About tert-butyl N-[1-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18041761) has the molecular formula C34H45N3O4 and a molecular weight of 559.75 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18041761
• Molecular Formula: C34H45N3O4
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.34
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cc(C)cc(C)c1
• InChI: InChI=1S/C34H45N3O4/c1-10-24(6)37(32(39)29(21(2)3)36-33(40)41-34(7,8)9)30(27-18-22(4)17-23(5)19-27)31(38)35-28-16-15-25-13-11-12-14-26(25)20-28/h11-21,24,29-30H,10H2,1-9H3,(H,35,38)(H,36,40)
• InChIKey: WFGSCKRPMIHYDW-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18041761) is tert-butyl N-[1-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCC(C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cc(C)cc(C)c1.

What is the InChIKey of tert-butyl N-[1-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WFGSCKRPMIHYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O4/c1-10-24(6)37(32(39)29(21(2)3)36-33(40)41-34(7,8)9)30(27-18-22(4)17-23(5)19-27)31(38)35-28-16-15-25-13-11-12-14-26(25)20-28/h11-21,24,29-30H,10H2,1-9H3,(H,35,38)(H,36,40).

What are the key properties of tert-butyl N-[1-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 559.75 g/mol, XLogP of 7.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18041761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).