tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

C29H37N3O4 — CID 18012630

About tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18012630) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18012630
• Molecular Formula: C29H37N3O4
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.28
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C29H37N3O4/c1-10-21-15-17-22(18-16-21)24(25(33)31-23-14-12-11-13-19(23)2)32(28(4,5)6)26(34)20(3)30-27(35)36-29(7,8)9/h1,11-18,20,24H,2-9H3,(H,30,35)(H,31,33)
• InChIKey: KKAJFUYMLKVSFN-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18012630) is tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C)cc1.

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

The InChIKey is KKAJFUYMLKVSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-10-21-15-17-22(18-16-21)24(25(33)31-23-14-12-11-13-19(23)2)32(28(4,5)6)26(34)20(3)30-27(35)36-29(7,8)9/h1,11-18,20,24H,2-9H3,(H,30,35)(H,31,33).

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

tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 491.63 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18012630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).