tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C39H47N3O5 — CID 18211028

About tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18211028) has the molecular formula C39H47N3O5 and a molecular weight of 637.82 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18211028
• Molecular Formula: C39H47N3O5
• Molecular Weight: 637.82 g/mol
• Exact Mass: 637.35
• IUPAC Name: tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cc(C)ccc1C
• InChI: InChI=1S/C39H47N3O5/c1-7-8-11-22-42(37(45)34(41-38(46)47-39(4,5)6)24-28-16-20-32(43)21-17-28)35(33-23-26(2)14-15-27(33)3)36(44)40-31-19-18-29-12-9-10-13-30(29)25-31/h9-10,12-21,23,25,34-35,43H,7-8,11,22,24H2,1-6H3,(H,40,44)(H,41,46)
• InChIKey: IQXFKZYXOFRTRX-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.82
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18211028) is tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cc(C)ccc1C.

What is the InChIKey of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is IQXFKZYXOFRTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3O5/c1-7-8-11-22-42(37(45)34(41-38(46)47-39(4,5)6)24-28-16-20-32(43)21-17-28)35(33-23-26(2)14-15-27(33)3)36(44)40-31-19-18-29-12-9-10-13-30(29)25-31/h9-10,12-21,23,25,34-35,43H,7-8,11,22,24H2,1-6H3,(H,40,44)(H,41,46).

What are the key properties of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 637.82 g/mol, XLogP of 8.00, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18211028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).