4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid

C26H25ClN6O5 — CID 162752021

IUPAC4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid
SMILES[H]/N=C(/C=C\C(=N\[H])n1ccnc1)C(=O)Nc1cc(CCCc2cc(NC)c(C(=O)O)cc2Cl)ccc1C(=O)O
InChIInChI=1S/C26H25ClN6O5/c1-30-21-12-16(19(27)13-18(21)26(37)38)4-2-3-15-5-6-17(25(35)36)22(11-15)32-24(34)20(28)7-8-23(29)33-10-9-31-14-33/h5-14,28-30H,2-4H2,1H3,(H,32,34)(H,35,36)(H,37,38)/b8-7-,28-20-,29-23-
InChIKeyDWCKOVKNDDGYKS-RLWZFBNTSA-N
MW536.98 g/mol
LogP4.19
Rot. Bonds11

About 4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid

4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid (PubChem CID 162752021) has the molecular formula C26H25ClN6O5 and a molecular weight of 536.98 g/mol. Its IUPAC name is 4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid.

Molecular Properties

Compound Name4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid
PubChem CID162752021
Molecular FormulaC26H25ClN6O5
Molecular Weight536.98 g/mol
Exact Mass536.16
IUPAC Name4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid
SMILES[H]/N=C(/C=C\C(=N\[H])n1ccnc1)C(=O)Nc1cc(CCCc2cc(NC)c(C(=O)O)cc2Cl)ccc1C(=O)O
InChIInChI=1S/C26H25ClN6O5/c1-30-21-12-16(19(27)13-18(21)26(37)38)4-2-3-15-5-6-17(25(35)36)22(11-15)32-24(34)20(28)7-8-23(29)33-10-9-31-14-33/h5-14,28-30H,2-4H2,1H3,(H,32,34)(H,35,36)(H,37,38)/b8-7-,28-20-,29-23-
InChIKeyDWCKOVKNDDGYKS-RLWZFBNTSA-N
XLogP4.19
TPSA181.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.98
LogP ≤ 54.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid?
The IUPAC name of 4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid (CID 162752021) is 4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid.
What is the SMILES notation for 4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid?
The canonical SMILES for 4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid is [H]/N=C(/C=C\C(=N\[H])n1ccnc1)C(=O)Nc1cc(CCCc2cc(NC)c(C(=O)O)cc2Cl)ccc1C(=O)O.
What is the InChIKey of 4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid?
The InChIKey is DWCKOVKNDDGYKS-RLWZFBNTSA-N. The full InChI is InChI=1S/C26H25ClN6O5/c1-30-21-12-16(19(27)13-18(21)26(37)38)4-2-3-15-5-6-17(25(35)36)22(11-15)32-24(34)20(28)7-8-23(29)33-10-9-31-14-33/h5-14,28-30H,2-4H2,1H3,(H,32,34)(H,35,36)(H,37,38)/b8-7-,28-20-,29-23-.
What are the key properties of 4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid?
4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid has a molecular weight of 536.98 g/mol, XLogP of 4.19, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid is sourced from PubChem (CID 162752021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).