[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]-2-hydroxybenzoyl]amino]methylphosphonic acid

C26H36N5O9P — CID 145227922

IUPAC[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]-2-hydroxybenzoyl]amino]methylphosphonic acid
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)NCP(=O)(O)O)c(O)c2)n1)[C@@H](CC)N(O)C=O
InChIInChI=1S/C26H36N5O9P/c1-3-5-6-8-18(22(4-2)31(37)16-32)24(34)27-14-28-26(36)21-10-7-9-20(30-21)17-11-12-19(23(33)13-17)25(35)29-15-41(38,39)40/h7,9-13,16,18,22,33,37H,3-6,8,14-15H2,1-2H3,(H,27,34)(H,28,36)(H,29,35)(H2,38,39,40)/t18-,22-/m1/s1
InChIKeyMVLOBSNDFDPHEJ-XMSQKQJNSA-N
MW593.57 g/mol
LogP1.95
Rot. Bonds16

About [[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]-2-hydroxybenzoyl]amino]methylphosphonic acid

[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]-2-hydroxybenzoyl]amino]methylphosphonic acid (PubChem CID 145227922) has the molecular formula C26H36N5O9P and a molecular weight of 593.57 g/mol. Its IUPAC name is [[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]-2-hydroxybenzoyl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]-2-hydroxybenzoyl]amino]methylphosphonic acid
PubChem CID145227922
Molecular FormulaC26H36N5O9P
Molecular Weight593.57 g/mol
Exact Mass593.23
IUPAC Name[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]-2-hydroxybenzoyl]amino]methylphosphonic acid
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)NCP(=O)(O)O)c(O)c2)n1)[C@@H](CC)N(O)C=O
InChIInChI=1S/C26H36N5O9P/c1-3-5-6-8-18(22(4-2)31(37)16-32)24(34)27-14-28-26(36)21-10-7-9-20(30-21)17-11-12-19(23(33)13-17)25(35)29-15-41(38,39)40/h7,9-13,16,18,22,33,37H,3-6,8,14-15H2,1-2H3,(H,27,34)(H,28,36)(H,29,35)(H2,38,39,40)/t18-,22-/m1/s1
InChIKeyMVLOBSNDFDPHEJ-XMSQKQJNSA-N
XLogP1.95
TPSA218.49 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.57
LogP ≤ 51.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]-2-hydroxybenzoyl]amino]methylphosphonic acid?
The IUPAC name of [[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]-2-hydroxybenzoyl]amino]methylphosphonic acid (CID 145227922) is [[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]-2-hydroxybenzoyl]amino]methylphosphonic acid.
What is the SMILES notation for [[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]-2-hydroxybenzoyl]amino]methylphosphonic acid?
The canonical SMILES for [[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]-2-hydroxybenzoyl]amino]methylphosphonic acid is CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)NCP(=O)(O)O)c(O)c2)n1)[C@@H](CC)N(O)C=O.
What is the InChIKey of [[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]-2-hydroxybenzoyl]amino]methylphosphonic acid?
The InChIKey is MVLOBSNDFDPHEJ-XMSQKQJNSA-N. The full InChI is InChI=1S/C26H36N5O9P/c1-3-5-6-8-18(22(4-2)31(37)16-32)24(34)27-14-28-26(36)21-10-7-9-20(30-21)17-11-12-19(23(33)13-17)25(35)29-15-41(38,39)40/h7,9-13,16,18,22,33,37H,3-6,8,14-15H2,1-2H3,(H,27,34)(H,28,36)(H,29,35)(H2,38,39,40)/t18-,22-/m1/s1.
What are the key properties of [[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]-2-hydroxybenzoyl]amino]methylphosphonic acid?
[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]-2-hydroxybenzoyl]amino]methylphosphonic acid has a molecular weight of 593.57 g/mol, XLogP of 1.95, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]-2-hydroxybenzoyl]amino]methylphosphonic acid is sourced from PubChem (CID 145227922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).