(2S)-5-amino-2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid

C26H32ClN4O6+ — CID 166021664

About (2S)-5-amino-2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid

(2S)-5-amino-2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid (PubChem CID 166021664) has the molecular formula C26H32ClN4O6+ and a molecular weight of 532.02 g/mol. Its IUPAC name is (2S)-5-amino-2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid
• PubChem CID: 166021664
• Molecular Formula: C26H32ClN4O6+
• Molecular Weight: 532.02 g/mol
• Exact Mass: 531.20
• IUPAC Name: (2S)-5-amino-2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid
• SMILES: CN(C(=O)OC[n+]1ccc(C(=O)N[C@@H](CCCN)C(=O)O)cc1)C1(c2ccccc2Cl)CCCCC1=O
• InChI: InChI=1S/C26H31ClN4O6/c1-30(26(13-5-4-10-22(26)32)19-7-2-3-8-20(19)27)25(36)37-17-31-15-11-18(12-16-31)23(33)29-21(24(34)35)9-6-14-28/h2-3,7-8,11-12,15-16,21H,4-6,9-10,13-14,17,28H2,1H3,(H-,29,33,34,35)/p+1/t21-,26?/m0/s1
• InChIKey: ZEXOVGBEUDIFQX-GVNKFJBHSA-O
• XLogP: 2.61
• TPSA: 142.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.02
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid (CID 166021664) is (2S)-5-amino-2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid is CN(C(=O)OC[n+]1ccc(C(=O)N[C@@H](CCCN)C(=O)O)cc1)C1(c2ccccc2Cl)CCCCC1=O.

What is the InChIKey of (2S)-5-amino-2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid?

The InChIKey is ZEXOVGBEUDIFQX-GVNKFJBHSA-O. The full InChI is InChI=1S/C26H31ClN4O6/c1-30(26(13-5-4-10-22(26)32)19-7-2-3-8-20(19)27)25(36)37-17-31-15-11-18(12-16-31)23(33)29-21(24(34)35)9-6-14-28/h2-3,7-8,11-12,15-16,21H,4-6,9-10,13-14,17,28H2,1H3,(H-,29,33,34,35)/p+1/t21-,26?/m0/s1.

What are the key properties of (2S)-5-amino-2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid?

(2S)-5-amino-2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid has a molecular weight of 532.02 g/mol, XLogP of 2.61, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 166021664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).