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

C26H41N3O5 — CID 18033821

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

tert-butyl N-[1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18033821) has the molecular formula C26H41N3O5 and a molecular weight of 475.63 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18033821
• Molecular Formula: C26H41N3O5
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.30
• IUPAC Name: tert-butyl N-[1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1cccc(C)c1C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C26H41N3O5/c1-8-10-17(3)27-23(31)22(20-12-9-11-16(2)18(20)4)29(19-13-14-19)24(32)21(15-30)28-25(33)34-26(5,6)7/h9,11-12,17,19,21-22,30H,8,10,13-15H2,1-7H3,(H,27,31)(H,28,33)
• InChIKey: WCEKCNBDYYTYKP-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18033821) is tert-butyl N-[1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCC(C)NC(=O)C(c1cccc(C)c1C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C1CC1.

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

The InChIKey is WCEKCNBDYYTYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O5/c1-8-10-17(3)27-23(31)22(20-12-9-11-16(2)18(20)4)29(19-13-14-19)24(32)21(15-30)28-25(33)34-26(5,6)7/h9,11-12,17,19,21-22,30H,8,10,13-15H2,1-7H3,(H,27,31)(H,28,33).

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

tert-butyl N-[1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 475.63 g/mol, XLogP of 3.53, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18033821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).