tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate

C37H49N3O6 — CID 18212272

About tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18212272) 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-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18212272
• Molecular Formula: C37H49N3O6
• Molecular Weight: 631.81 g/mol
• Exact Mass: 631.36
• IUPAC Name: tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(O)c1
• InChI: InChI=1S/C37H49N3O6/c1-6-7-8-9-10-13-23-40(33(28-16-14-17-30(42)25-28)34(43)38-31-18-12-11-15-26(31)2)35(44)32(39-36(45)46-37(3,4)5)24-27-19-21-29(41)22-20-27/h11-12,14-22,25,32-33,41-42H,6-10,13,23-24H2,1-5H3,(H,38,43)(H,39,45)
• InChIKey: PJDVMRIYIMKEQD-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.81
LogP ≤ 5	7.41
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-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate (CID 18212272) is tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate is CCCCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(O)c1.

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

The InChIKey is PJDVMRIYIMKEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N3O6/c1-6-7-8-9-10-13-23-40(33(28-16-14-17-30(42)25-28)34(43)38-31-18-12-11-15-26(31)2)35(44)32(39-36(45)46-37(3,4)5)24-27-19-21-29(41)22-20-27/h11-12,14-22,25,32-33,41-42H,6-10,13,23-24H2,1-5H3,(H,38,43)(H,39,45).

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

tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 631.81 g/mol, XLogP of 7.41, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18212272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).