tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C30H39N3O5 — CID 18035733

About tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18035733) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18035733
• Molecular Formula: C30H39N3O5
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.29
• IUPAC Name: tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1c(C)cccc1C)N(CCCC)C(=O)C(CO)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H39N3O5/c1-8-10-18-33(28(36)24(19-34)31-29(37)38-30(5,6)7)26(23-17-12-11-16-22(23)9-2)27(35)32-25-20(3)14-13-15-21(25)4/h2,11-17,24,26,34H,8,10,18-19H2,1,3-7H3,(H,31,37)(H,32,35)
• InChIKey: HBQIPXKQPUDSFO-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
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-[butyl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18035733) is tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1c(C)cccc1C)N(CCCC)C(=O)C(CO)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is HBQIPXKQPUDSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-8-10-18-33(28(36)24(19-34)31-29(37)38-30(5,6)7)26(23-17-12-11-16-22(23)9-2)27(35)32-25-20(3)14-13-15-21(25)4/h2,11-17,24,26,34H,8,10,18-19H2,1,3-7H3,(H,31,37)(H,32,35).

What are the key properties of tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 521.66 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).