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

C36H37N3O6 — CID 18068206

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

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18068206) has the molecular formula C36H37N3O6 and a molecular weight of 607.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18068206
• Molecular Formula: C36H37N3O6
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.27
• IUPAC Name: tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(CCO)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C36H37N3O6/c1-5-24-10-14-27(15-11-24)32(33(42)37-29-17-16-26-8-6-7-9-28(26)23-29)39(20-21-40)34(43)31(38-35(44)45-36(2,3)4)22-25-12-18-30(41)19-13-25/h1,6-19,23,31-32,40-41H,20-22H2,2-4H3,(H,37,42)(H,38,44)
• InChIKey: VNEAUTNMTVIQST-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18068206) is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(CCO)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)cc1.

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

The InChIKey is VNEAUTNMTVIQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O6/c1-5-24-10-14-27(15-11-24)32(33(42)37-29-17-16-26-8-6-7-9-28(26)23-29)39(20-21-40)34(43)31(38-35(44)45-36(2,3)4)22-25-12-18-30(41)19-13-25/h1,6-19,23,31-32,40-41H,20-22H2,2-4H3,(H,37,42)(H,38,44).

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

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 607.71 g/mol, XLogP of 5.16, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18068206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).