tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate

C37H49N3O6 — CID 18211676

About tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18211676) has the molecular formula C37H49N3O6 and a molecular weight of 631.81 g/mol. Its IUPAC name is tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18211676
• Molecular Formula: C37H49N3O6
• Molecular Weight: 631.81 g/mol
• Exact Mass: 631.36
• IUPAC Name: tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2cccc(C)c2)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1
• InChI: InChI=1S/C37H49N3O6/c1-24(2)12-13-26(4)40(35(43)32(39-36(44)46-37(5,6)7)23-27-14-18-30(41)19-15-27)33(28-11-9-10-25(3)22-28)34(42)38-29-16-20-31(45-8)21-17-29/h9-11,14-22,24,26,32-33,41H,12-13,23H2,1-8H3,(H,38,42)(H,39,44)
• InChIKey: XZKFDMAMLHNCIW-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.81
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate (CID 18211676) is tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate is COc1ccc(NC(=O)C(c2cccc(C)c2)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1.

What is the InChIKey of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is XZKFDMAMLHNCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N3O6/c1-24(2)12-13-26(4)40(35(43)32(39-36(44)46-37(5,6)7)23-27-14-18-30(41)19-15-27)33(28-11-9-10-25(3)22-28)34(42)38-29-16-20-31(45-8)21-17-29/h9-11,14-22,24,26,32-33,41H,12-13,23H2,1-8H3,(H,38,42)(H,39,44).

What are the key properties of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 631.81 g/mol, XLogP of 7.18, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18211676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).