tert-butyl N-[2-[butan-2-yl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate

C31H35N3O4 — CID 18018901

About tert-butyl N-[2-[butan-2-yl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[butan-2-yl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18018901) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl N-[2-[butan-2-yl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[butan-2-yl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 18018901
• Molecular Formula: C31H35N3O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.26
• IUPAC Name: tert-butyl N-[2-[butan-2-yl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CC)cc1
• InChI: InChI=1S/C31H35N3O4/c1-7-21(3)34(27(35)20-32-30(37)38-31(4,5)6)28(24-15-13-22(8-2)14-16-24)29(36)33-26-18-17-23-11-9-10-12-25(23)19-26/h2,9-19,21,28H,7,20H2,1,3-6H3,(H,32,37)(H,33,36)
• InChIKey: JWKQDTLKNQDTMS-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	5.65
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-[2-[butan-2-yl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[butan-2-yl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18018901) is tert-butyl N-[2-[butan-2-yl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[butan-2-yl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is C#Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CC)cc1.

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

The InChIKey is JWKQDTLKNQDTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-7-21(3)34(27(35)20-32-30(37)38-31(4,5)6)28(24-15-13-22(8-2)14-16-24)29(36)33-26-18-17-23-11-9-10-12-25(23)19-26/h2,9-19,21,28H,7,20H2,1,3-6H3,(H,32,37)(H,33,36).

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

tert-butyl N-[2-[butan-2-yl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 513.64 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[butan-2-yl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).