tert-butyl N-[1-[hexyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C38H45N3O6 — CID 18211358

About tert-butyl N-[1-[hexyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[hexyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18211358) has the molecular formula C38H45N3O6 and a molecular weight of 639.79 g/mol. Its IUPAC name is tert-butyl N-[1-[hexyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[hexyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18211358
• Molecular Formula: C38H45N3O6
• Molecular Weight: 639.79 g/mol
• Exact Mass: 639.33
• IUPAC Name: tert-butyl N-[1-[hexyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1O
• InChI: InChI=1S/C38H45N3O6/c1-5-6-7-12-23-41(36(45)32(40-37(46)47-38(2,3)4)24-26-17-21-30(42)22-18-26)34(31-15-10-11-16-33(31)43)35(44)39-29-20-19-27-13-8-9-14-28(27)25-29/h8-11,13-22,25,32,34,42-43H,5-7,12,23-24H2,1-4H3,(H,39,44)(H,40,46)
• InChIKey: BGULVTLTWCXEPV-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.79
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[hexyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18211358) is tert-butyl N-[1-[hexyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[hexyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1O.

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

The InChIKey is BGULVTLTWCXEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O6/c1-5-6-7-12-23-41(36(45)32(40-37(46)47-38(2,3)4)24-26-17-21-30(42)22-18-26)34(31-15-10-11-16-33(31)43)35(44)39-29-20-19-27-13-8-9-14-28(27)25-29/h8-11,13-22,25,32,34,42-43H,5-7,12,23-24H2,1-4H3,(H,39,44)(H,40,46).

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

tert-butyl N-[1-[hexyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 639.79 g/mol, XLogP of 7.48, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[hexyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18211358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).