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

C29H37N3O5 — CID 18035445

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

tert-butyl N-[1-[tert-butyl-[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18035445) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18035445
• Molecular Formula: C29H37N3O5
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.27
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1ccccc1C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C29H37N3O5/c1-9-20-15-11-12-16-21(20)24(25(34)30-22-17-13-10-14-19(22)2)32(28(3,4)5)26(35)23(18-33)31-27(36)37-29(6,7)8/h1,10-17,23-24,33H,18H2,2-8H3,(H,30,34)(H,31,36)
• InChIKey: KRWPVIUBKZUHHL-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	4.17
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-[tert-butyl-[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18035445) is tert-butyl N-[1-[tert-butyl-[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1ccccc1C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)(C)C.

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

The InChIKey is KRWPVIUBKZUHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-9-20-15-11-12-16-21(20)24(25(34)30-22-17-13-10-14-19(22)2)32(28(3,4)5)26(35)23(18-33)31-27(36)37-29(6,7)8/h1,10-17,23-24,33H,18H2,2-8H3,(H,30,34)(H,31,36).

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

tert-butyl N-[1-[tert-butyl-[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 507.63 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).