benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-quinolin-8-ylpropan-2-yl]carbamate

C31H36N6O4 — CID 173421048

About benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-quinolin-8-ylpropan-2-yl]carbamate

benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-quinolin-8-ylpropan-2-yl]carbamate (PubChem CID 173421048) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-quinolin-8-ylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-quinolin-8-ylpropan-2-yl]carbamate
• PubChem CID: 173421048
• Molecular Formula: C31H36N6O4
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.28
• IUPAC Name: benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-quinolin-8-ylpropan-2-yl]carbamate
• SMILES: CC(C)CCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1cccc2cccnc12)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H36N6O4/c1-21(2)13-15-34-29(38)27(17-25-18-32-20-35-25)36-30(39)26(37-31(40)41-19-22-8-4-3-5-9-22)16-24-11-6-10-23-12-7-14-33-28(23)24/h3-12,14,18,20-21,26-27H,13,15-17,19H2,1-2H3,(H,32,35)(H,34,38)(H,36,39)(H,37,40)/t26-,27+/m1/s1
• InChIKey: PAUNBEXNPZCEAZ-SXOMAYOGSA-N
• XLogP: 3.69
• TPSA: 138.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-quinolin-8-ylpropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-quinolin-8-ylpropan-2-yl]carbamate (CID 173421048) is benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-quinolin-8-ylpropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-quinolin-8-ylpropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-quinolin-8-ylpropan-2-yl]carbamate is CC(C)CCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1cccc2cccnc12)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-quinolin-8-ylpropan-2-yl]carbamate?

The InChIKey is PAUNBEXNPZCEAZ-SXOMAYOGSA-N. The full InChI is InChI=1S/C31H36N6O4/c1-21(2)13-15-34-29(38)27(17-25-18-32-20-35-25)36-30(39)26(37-31(40)41-19-22-8-4-3-5-9-22)16-24-11-6-10-23-12-7-14-33-28(23)24/h3-12,14,18,20-21,26-27H,13,15-17,19H2,1-2H3,(H,32,35)(H,34,38)(H,36,39)(H,37,40)/t26-,27+/m1/s1.

What are the key properties of benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-quinolin-8-ylpropan-2-yl]carbamate?

benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-quinolin-8-ylpropan-2-yl]carbamate has a molecular weight of 556.67 g/mol, XLogP of 3.69, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-quinolin-8-ylpropan-2-yl]carbamate is sourced from PubChem (CID 173421048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).