(2S)-2-[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]butanedioic acid;hydrochloride

C29H38ClN5O9 — CID 155556559

About (2S)-2-[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]butanedioic acid;hydrochloride

(2S)-2-[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]butanedioic acid;hydrochloride (PubChem CID 155556559) has the molecular formula C29H38ClN5O9 and a molecular weight of 636.10 g/mol. Its IUPAC name is (2S)-2-[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]butanedioic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]butanedioic acid;hydrochloride
• PubChem CID: 155556559
• Molecular Formula: C29H38ClN5O9
• Molecular Weight: 636.10 g/mol
• Exact Mass: 635.24
• IUPAC Name: (2S)-2-[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]butanedioic acid;hydrochloride
• SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)n1)[C@@H](CC)N(O)C=O.Cl
• InChI: InChI=1S/C29H37N5O9.ClH/c1-3-5-6-8-20(24(4-2)34(43)17-35)27(39)30-16-31-28(40)22-10-7-9-21(32-22)18-11-13-19(14-12-18)26(38)33-23(29(41)42)15-25(36)37;/h7,9-14,17,20,23-24,43H,3-6,8,15-16H2,1-2H3,(H,30,39)(H,31,40)(H,33,38)(H,36,37)(H,41,42);1H/t20-,23+,24-;/m1./s1
• InChIKey: NUEUEJHBAWKCQA-HGSHJSECSA-N
• XLogP: 2.45
• TPSA: 215.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.10
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]butanedioic acid;hydrochloride?

The IUPAC name of (2S)-2-[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]butanedioic acid;hydrochloride (CID 155556559) is (2S)-2-[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]butanedioic acid;hydrochloride.

What is the SMILES notation for (2S)-2-[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]butanedioic acid;hydrochloride?

The canonical SMILES for (2S)-2-[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]butanedioic acid;hydrochloride is CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)n1)[C@@H](CC)N(O)C=O.Cl.

What is the InChIKey of (2S)-2-[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]butanedioic acid;hydrochloride?

The InChIKey is NUEUEJHBAWKCQA-HGSHJSECSA-N. The full InChI is InChI=1S/C29H37N5O9.ClH/c1-3-5-6-8-20(24(4-2)34(43)17-35)27(39)30-16-31-28(40)22-10-7-9-21(32-22)18-11-13-19(14-12-18)26(38)33-23(29(41)42)15-25(36)37;/h7,9-14,17,20,23-24,43H,3-6,8,15-16H2,1-2H3,(H,30,39)(H,31,40)(H,33,38)(H,36,37)(H,41,42);1H/t20-,23+,24-;/m1./s1.

What are the key properties of (2S)-2-[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]butanedioic acid;hydrochloride?

(2S)-2-[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]butanedioic acid;hydrochloride has a molecular weight of 636.10 g/mol, XLogP of 2.45, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]butanedioic acid;hydrochloride is sourced from PubChem (CID 155556559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).