tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C28H45N3O5 — CID 18035548

About tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18035548) has the molecular formula C28H45N3O5 and a molecular weight of 503.68 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18035548
• Molecular Formula: C28H45N3O5
• Molecular Weight: 503.68 g/mol
• Exact Mass: 503.34
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)(C)C)cc1C
• InChI: InChI=1S/C28H45N3O5/c1-18-14-15-20(16-19(18)2)23(24(33)29-21-12-10-9-11-13-21)31(27(3,4)5)25(34)22(17-32)30-26(35)36-28(6,7)8/h14-16,21-23,32H,9-13,17H2,1-8H3,(H,29,33)(H,30,35)
• InChIKey: ODQBJBSUMMGEIZ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.68
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18035548) is tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)(C)C)cc1C.

What is the InChIKey of tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is ODQBJBSUMMGEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O5/c1-18-14-15-20(16-19(18)2)23(24(33)29-21-12-10-9-11-13-21)31(27(3,4)5)25(34)22(17-32)30-26(35)36-28(6,7)8/h14-16,21-23,32H,9-13,17H2,1-8H3,(H,29,33)(H,30,35).

What are the key properties of tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 503.68 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).