tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C40H49N3O5 — CID 18217598

About tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18217598) has the molecular formula C40H49N3O5 and a molecular weight of 651.85 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18217598
• Molecular Formula: C40H49N3O5
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.37
• IUPAC Name: tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: Cc1cc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)CCC(C)C)ccc1O
• InChI: InChI=1S/C40H49N3O5/c1-26(2)17-18-28(4)43(38(46)34(24-29-13-9-8-10-14-29)42-39(47)48-40(5,6)7)36(32-20-22-35(44)27(3)23-32)37(45)41-33-21-19-30-15-11-12-16-31(30)25-33/h8-16,19-23,25-26,28,34,36,44H,17-18,24H2,1-7H3,(H,41,45)(H,42,47)
• InChIKey: RTINHORKVIDFDU-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18217598) is tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1cc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)CCC(C)C)ccc1O.

What is the InChIKey of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is RTINHORKVIDFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N3O5/c1-26(2)17-18-28(4)43(38(46)34(24-29-13-9-8-10-14-29)42-39(47)48-40(5,6)7)36(32-20-22-35(44)27(3)23-32)37(45)41-33-21-19-30-15-11-12-16-31(30)25-33/h8-16,19-23,25-26,28,34,36,44H,17-18,24H2,1-7H3,(H,41,45)(H,42,47).

What are the key properties of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 651.85 g/mol, XLogP of 8.32, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18217598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).