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

C33H41N3O7 — CID 18210506

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

tert-butyl N-[1-[butan-2-yl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18210506) has the molecular formula C33H41N3O7 and a molecular weight of 591.71 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18210506
• Molecular Formula: C33H41N3O7
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.29
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCC(C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1O
• InChI: InChI=1S/C33H41N3O7/c1-7-21(2)36(31(40)27(35-32(41)43-33(3,4)5)20-22-12-16-24(37)17-13-22)29(26-10-8-9-11-28(26)38)30(39)34-23-14-18-25(42-6)19-15-23/h8-19,21,27,29,37-38H,7,20H2,1-6H3,(H,34,39)(H,35,41)
• InChIKey: NKKYBFAVBJLKRV-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18210506) is tert-butyl N-[1-[butan-2-yl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCC(C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1O.

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

The InChIKey is NKKYBFAVBJLKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O7/c1-7-21(2)36(31(40)27(35-32(41)43-33(3,4)5)20-22-12-16-24(37)17-13-22)29(26-10-8-9-11-28(26)38)30(39)34-23-14-18-25(42-6)19-15-23/h8-19,21,27,29,37-38H,7,20H2,1-6H3,(H,34,39)(H,35,41).

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

tert-butyl N-[1-[butan-2-yl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 591.71 g/mol, XLogP of 5.55, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18210506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).