tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C30H39N3O5 — CID 18043999

About tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18043999) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18043999
• Molecular Formula: C30H39N3O5
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.29
• IUPAC Name: tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1ccc(OC)cc1)N(CC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H39N3O5/c1-9-21-13-11-12-14-24(21)26(27(34)31-22-15-17-23(37-8)18-16-22)33(10-2)28(35)25(19-20(3)4)32-29(36)38-30(5,6)7/h1,11-18,20,25-26H,10,19H2,2-8H3,(H,31,34)(H,32,36)
• InChIKey: SZJMXYUTCLKTGI-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[ethyl-[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18043999) is tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1ccc(OC)cc1)N(CC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is SZJMXYUTCLKTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-9-21-13-11-12-14-24(21)26(27(34)31-22-15-17-23(37-8)18-16-22)33(10-2)28(35)25(19-20(3)4)32-29(36)38-30(5,6)7/h1,11-18,20,25-26H,10,19H2,2-8H3,(H,31,34)(H,32,36).

What are the key properties of tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 521.66 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18043999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).