tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C29H41N3O6 — CID 18068740

About tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18068740) has the molecular formula C29H41N3O6 and a molecular weight of 527.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18068740
• Molecular Formula: C29H41N3O6
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.30
• IUPAC Name: tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1cccc(O)c1)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C29H41N3O6/c1-7-8-16-30-26(35)25(21-10-9-11-23(34)18-21)32(19(2)3)27(36)24(31-28(37)38-29(4,5)6)17-20-12-14-22(33)15-13-20/h9-15,18-19,24-25,33-34H,7-8,16-17H2,1-6H3,(H,30,35)(H,31,37)
• InChIKey: HQCXGAZLNMXDCQ-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18068740) is tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCCCNC(=O)C(c1cccc(O)c1)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is HQCXGAZLNMXDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O6/c1-7-8-16-30-26(35)25(21-10-9-11-23(34)18-21)32(19(2)3)27(36)24(31-28(37)38-29(4,5)6)17-20-12-14-22(33)15-13-20/h9-15,18-19,24-25,33-34H,7-8,16-17H2,1-6H3,(H,30,35)(H,31,37).

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

tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 527.66 g/mol, XLogP of 4.43, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18068740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).