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

C32H37N3O5 — CID 18036016

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

tert-butyl N-[1-[butan-2-yl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18036016) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18036016
• Molecular Formula: C32H37N3O5
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.27
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1ccc2ccccc2c1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CC
• InChI: InChI=1S/C32H37N3O5/c1-7-21(3)35(30(38)27(20-36)34-31(39)40-32(4,5)6)28(26-16-12-11-13-22(26)8-2)29(37)33-25-18-17-23-14-9-10-15-24(23)19-25/h2,9-19,21,27-28,36H,7,20H2,1,3-6H3,(H,33,37)(H,34,39)
• InChIKey: QCFWYSNQEDPHLK-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	5.01
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-[butan-2-yl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18036016) is tert-butyl N-[1-[butan-2-yl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1ccc2ccccc2c1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CC.

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

The InChIKey is QCFWYSNQEDPHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-7-21(3)35(30(38)27(20-36)34-31(39)40-32(4,5)6)28(26-16-12-11-13-22(26)8-2)29(37)33-25-18-17-23-14-9-10-15-24(23)19-25/h2,9-19,21,27-28,36H,7,20H2,1,3-6H3,(H,33,37)(H,34,39).

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

tert-butyl N-[1-[butan-2-yl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 543.66 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18036016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).