tert-butyl N-[1-[cyclopropyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C28H45N3O4 — CID 18039566

About tert-butyl N-[1-[cyclopropyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[cyclopropyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18039566) has the molecular formula C28H45N3O4 and a molecular weight of 487.69 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclopropyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18039566
• Molecular Formula: C28H45N3O4
• Molecular Weight: 487.69 g/mol
• Exact Mass: 487.34
• IUPAC Name: tert-butyl N-[1-[cyclopropyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1cc(C)ccc1C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1CC1
• InChI: InChI=1S/C28H45N3O4/c1-10-11-20(6)29-25(32)24(22-16-18(4)12-13-19(22)5)31(21-14-15-21)26(33)23(17(2)3)30-27(34)35-28(7,8)9/h12-13,16-17,20-21,23-24H,10-11,14-15H2,1-9H3,(H,29,32)(H,30,34)
• InChIKey: AQTXLXIIHYJHEU-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.69
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18039566) is tert-butyl N-[1-[cyclopropyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclopropyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCC(C)NC(=O)C(c1cc(C)ccc1C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1CC1.

What is the InChIKey of tert-butyl N-[1-[cyclopropyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AQTXLXIIHYJHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O4/c1-10-11-20(6)29-25(32)24(22-16-18(4)12-13-19(22)5)31(21-14-15-21)26(33)23(17(2)3)30-27(34)35-28(7,8)9/h12-13,16-17,20-21,23-24H,10-11,14-15H2,1-9H3,(H,29,32)(H,30,34).

What are the key properties of tert-butyl N-[1-[cyclopropyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[cyclopropyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 487.69 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclopropyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18039566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).