benzyl N-[3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C29H36ClN5O5 — CID 13420955

About benzyl N-[3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 13420955) has the molecular formula C29H36ClN5O5 and a molecular weight of 570.09 g/mol. Its IUPAC name is benzyl N-[3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 13420955
• Molecular Formula: C29H36ClN5O5
• Molecular Weight: 570.09 g/mol
• Exact Mass: 569.24
• IUPAC Name: benzyl N-[3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H36ClN5O5/c1-19(2)12-24(16-36)33-27(37)26(14-23-15-31-18-32-23)34-28(38)25(13-20-8-10-22(30)11-9-20)35-29(39)40-17-21-6-4-3-5-7-21/h3-11,15,18-19,24-26,36H,12-14,16-17H2,1-2H3,(H,31,32)(H,33,37)(H,34,38)(H,35,39)/t24-,25?,26-/m0/s1
• InChIKey: OALVURCQOJDWOX-ZURQMKNRSA-N
• XLogP: 3.15
• TPSA: 145.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.09
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 13420955) is benzyl N-[3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is OALVURCQOJDWOX-ZURQMKNRSA-N. The full InChI is InChI=1S/C29H36ClN5O5/c1-19(2)12-24(16-36)33-27(37)26(14-23-15-31-18-32-23)34-28(38)25(13-20-8-10-22(30)11-9-20)35-29(39)40-17-21-6-4-3-5-7-21/h3-11,15,18-19,24-26,36H,12-14,16-17H2,1-2H3,(H,31,32)(H,33,37)(H,34,38)(H,35,39)/t24-,25?,26-/m0/s1.

What are the key properties of benzyl N-[3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 570.09 g/mol, XLogP of 3.15, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 13420955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).