4-[[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]amino]methyl]benzoic acid;hydrochloride

C27H32ClN5O3 — CID 142664871

About 4-[[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]amino]methyl]benzoic acid;hydrochloride

4-[[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]amino]methyl]benzoic acid;hydrochloride (PubChem CID 142664871) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 g/mol. Its IUPAC name is 4-[[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]amino]methyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]amino]methyl]benzoic acid;hydrochloride
• PubChem CID: 142664871
• Molecular Formula: C27H32ClN5O3
• Molecular Weight: 510.04 g/mol
• Exact Mass: 509.22
• IUPAC Name: 4-[[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]amino]methyl]benzoic acid;hydrochloride
• SMILES: CC[C@H](C)[C@@H](CNCc1ccc(C(=O)O)cc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.Cl
• InChI: InChI=1S/C27H31N5O3.ClH/c1-3-19(2)25(16-29-14-21-8-10-23(11-9-21)27(34)35)31-26(33)12-24-15-30-18-32(24)17-22-6-4-20(13-28)5-7-22;/h4-11,15,18-19,25,29H,3,12,14,16-17H2,1-2H3,(H,31,33)(H,34,35);1H/t19-,25+;/m0./s1
• InChIKey: MBQNYTLXWBYVOP-SVZHALOMSA-N
• XLogP: 3.79
• TPSA: 120.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.04
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]amino]methyl]benzoic acid;hydrochloride?

The IUPAC name of 4-[[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]amino]methyl]benzoic acid;hydrochloride (CID 142664871) is 4-[[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]amino]methyl]benzoic acid;hydrochloride.

What is the SMILES notation for 4-[[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]amino]methyl]benzoic acid;hydrochloride?

The canonical SMILES for 4-[[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]amino]methyl]benzoic acid;hydrochloride is CC[C@H](C)[C@@H](CNCc1ccc(C(=O)O)cc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.Cl.

What is the InChIKey of 4-[[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]amino]methyl]benzoic acid;hydrochloride?

The InChIKey is MBQNYTLXWBYVOP-SVZHALOMSA-N. The full InChI is InChI=1S/C27H31N5O3.ClH/c1-3-19(2)25(16-29-14-21-8-10-23(11-9-21)27(34)35)31-26(33)12-24-15-30-18-32(24)17-22-6-4-20(13-28)5-7-22;/h4-11,15,18-19,25,29H,3,12,14,16-17H2,1-2H3,(H,31,33)(H,34,35);1H/t19-,25+;/m0./s1.

What are the key properties of 4-[[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]amino]methyl]benzoic acid;hydrochloride?

4-[[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]amino]methyl]benzoic acid;hydrochloride has a molecular weight of 510.04 g/mol, XLogP of 3.79, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]amino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 142664871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).