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

C39H47N3O6 — CID 18212003

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

tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18212003) has the molecular formula C39H47N3O6 and a molecular weight of 653.82 g/mol. Its IUPAC name is tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18212003
• Molecular Formula: C39H47N3O6
• Molecular Weight: 653.82 g/mol
• Exact Mass: 653.35
• IUPAC Name: tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(O)cc1
• InChI: InChI=1S/C39H47N3O6/c1-5-6-7-8-11-24-42(37(46)34(41-38(47)48-39(2,3)4)25-27-14-20-32(43)21-15-27)35(29-17-22-33(44)23-18-29)36(45)40-31-19-16-28-12-9-10-13-30(28)26-31/h9-10,12-23,26,34-35,43-44H,5-8,11,24-25H2,1-4H3,(H,40,45)(H,41,47)
• InChIKey: BPTCKQFWUNENCT-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.82
LogP ≤ 5	7.87
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-[heptyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18212003) is tert-butyl N-[1-[heptyl-[1-(4-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-[heptyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(O)cc1.

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

The InChIKey is BPTCKQFWUNENCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3O6/c1-5-6-7-8-11-24-42(37(46)34(41-38(47)48-39(2,3)4)25-27-14-20-32(43)21-15-27)35(29-17-22-33(44)23-18-29)36(45)40-31-19-16-28-12-9-10-13-30(28)26-31/h9-10,12-23,26,34-35,43-44H,5-8,11,24-25H2,1-4H3,(H,40,45)(H,41,47).

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

tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 653.82 g/mol, XLogP of 7.87, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18212003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).