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

C28H29N3O6 — CID 18032776

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

tert-butyl N-[1-[ethynyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18032776) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is tert-butyl N-[1-[ethynyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[ethynyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18032776
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: tert-butyl N-[1-[ethynyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: C#CN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1O
• InChI: InChI=1S/C28H29N3O6/c1-5-31(26(35)22(17-32)30-27(36)37-28(2,3)4)24(21-12-8-9-13-23(21)33)25(34)29-20-15-14-18-10-6-7-11-19(18)16-20/h1,6-16,22,24,32-33H,17H2,2-4H3,(H,29,34)(H,30,36)
• InChIKey: SGHHOULJCRDZTB-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	3.53
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': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[ethynyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18032776) is tert-butyl N-[1-[ethynyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[ethynyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is C#CN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1O.

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

The InChIKey is SGHHOULJCRDZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-5-31(26(35)22(17-32)30-27(36)37-28(2,3)4)24(21-12-8-9-13-23(21)33)25(34)29-20-15-14-18-10-6-7-11-19(18)16-20/h1,6-16,22,24,32-33H,17H2,2-4H3,(H,29,34)(H,30,36).

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

tert-butyl N-[1-[ethynyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 503.56 g/mol, XLogP of 3.53, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[ethynyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18032776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).