tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate

C27H35N3O4 — CID 18010818

About tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010818) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18010818
• Molecular Formula: C27H35N3O4
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.26
• IUPAC Name: tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cccc(C)c1NC(=O)C(c1ccccc1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C27H35N3O4/c1-17-11-10-12-18(2)22(17)29-24(31)23(20-13-8-7-9-14-20)30(21-15-16-21)25(32)19(3)28-26(33)34-27(4,5)6/h7-14,19,21,23H,15-16H2,1-6H3,(H,28,33)(H,29,31)
• InChIKey: FXKIEAAYXGWPGD-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18010818) is tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate is Cc1cccc(C)c1NC(=O)C(c1ccccc1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CC1.

What is the InChIKey of tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is FXKIEAAYXGWPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-17-11-10-12-18(2)22(17)29-24(31)23(20-13-8-7-9-14-20)30(21-15-16-21)25(32)19(3)28-26(33)34-27(4,5)6/h7-14,19,21,23H,15-16H2,1-6H3,(H,28,33)(H,29,31).

What are the key properties of tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 465.59 g/mol, XLogP of 4.89, 7 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-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).