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

C32H43N3O5 — CID 18037440

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

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18037440) has the molecular formula C32H43N3O5 and a molecular weight of 549.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18037440
• Molecular Formula: C32H43N3O5
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.32
• IUPAC Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1ccccc1C)N(CCCCCCC)C(=O)C(CO)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H43N3O5/c1-7-9-10-11-16-21-35(30(38)27(22-36)34-31(39)40-32(4,5)6)28(25-19-14-13-18-24(25)8-2)29(37)33-26-20-15-12-17-23(26)3/h2,12-15,17-20,27-28,36H,7,9-11,16,21-22H2,1,3-6H3,(H,33,37)(H,34,39)
• InChIKey: XXABWLMQWCSXIJ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18037440) is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

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

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

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

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

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

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 549.71 g/mol, XLogP of 5.34, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18037440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).