tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C27H33N3O7 — CID 18034024

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

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18034024) has the molecular formula C27H33N3O7 and a molecular weight of 511.58 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18034024
• Molecular Formula: C27H33N3O7
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.23
• IUPAC Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1ccc(OC)cc1)N(CCO)C(=O)C(CO)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H33N3O7/c1-6-18-9-7-8-10-21(18)23(24(33)28-19-11-13-20(36-5)14-12-19)30(15-16-31)25(34)22(17-32)29-26(35)37-27(2,3)4/h1,7-14,22-23,31-32H,15-17H2,2-5H3,(H,28,33)(H,29,35)
• InChIKey: CYVFHQONIPDDMP-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18034024) is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1ccc(OC)cc1)N(CCO)C(=O)C(CO)NC(=O)OC(C)(C)C.

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

The InChIKey is CYVFHQONIPDDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O7/c1-6-18-9-7-8-10-21(18)23(24(33)28-19-11-13-20(36-5)14-12-19)30(15-16-31)25(34)22(17-32)29-26(35)37-27(2,3)4/h1,7-14,22-23,31-32H,15-17H2,2-5H3,(H,28,33)(H,29,35).

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

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 511.58 g/mol, XLogP of 2.06, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18034024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).