tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C32H43N3O5 — CID 18024034

About tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18024034) has the molecular formula C32H43N3O5 and a molecular weight of 549.71 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18024034
• Molecular Formula: C32H43N3O5
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.32
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2ccc(OC)cc2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)(C)C)cc1
• InChI: InChI=1S/C32H43N3O5/c1-11-21(3)26(34-30(38)40-32(7,8)9)29(37)35(31(4,5)6)27(23-15-13-22(12-2)14-16-23)28(36)33-24-17-19-25(39-10)20-18-24/h2,13-21,26-27H,11H2,1,3-10H3,(H,33,36)(H,34,38)
• InChIKey: WGQFJJDBUKWXRE-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	5.92
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-[tert-butyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18024034) is tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2ccc(OC)cc2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)(C)C)cc1.

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

The InChIKey is WGQFJJDBUKWXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O5/c1-11-21(3)26(34-30(38)40-32(7,8)9)29(37)35(31(4,5)6)27(23-15-13-22(12-2)14-16-23)28(36)33-24-17-19-25(39-10)20-18-24/h2,13-21,26-27H,11H2,1,3-10H3,(H,33,36)(H,34,38).

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

tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 549.71 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18024034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).