2-[4-[4-[(7-chloroquinolin-4-yl)amino]pentyl-(2-hydroxyethyl)carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid

C23H32ClN4O9P — CID 129120659

IUPAC2-[4-[4-[(7-chloroquinolin-4-yl)amino]pentyl-(2-hydroxyethyl)carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid
SMILESCC(CCCN(CCO)C(=O)OCCCC(=O)NC(C(=O)O)P(=O)(O)O)Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C23H32ClN4O9P/c1-15(26-18-8-9-25-19-14-16(24)6-7-17(18)19)4-2-10-28(11-12-29)23(33)37-13-3-5-20(30)27-21(22(31)32)38(34,35)36/h6-9,14-15,21,29H,2-5,10-13H2,1H3,(H,25,26)(H,27,30)(H,31,32)(H2,34,35,36)
InChIKeyZNVSIDGLGPXSDC-UHFFFAOYSA-N
MW574.96 g/mol
LogP2.38
Rot. Bonds15

About 2-[4-[4-[(7-chloroquinolin-4-yl)amino]pentyl-(2-hydroxyethyl)carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid

2-[4-[4-[(7-chloroquinolin-4-yl)amino]pentyl-(2-hydroxyethyl)carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid (PubChem CID 129120659) has the molecular formula C23H32ClN4O9P and a molecular weight of 574.96 g/mol. Its IUPAC name is 2-[4-[4-[(7-chloroquinolin-4-yl)amino]pentyl-(2-hydroxyethyl)carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid.

Molecular Properties

Compound Name2-[4-[4-[(7-chloroquinolin-4-yl)amino]pentyl-(2-hydroxyethyl)carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid
PubChem CID129120659
Molecular FormulaC23H32ClN4O9P
Molecular Weight574.96 g/mol
Exact Mass574.16
IUPAC Name2-[4-[4-[(7-chloroquinolin-4-yl)amino]pentyl-(2-hydroxyethyl)carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid
SMILESCC(CCCN(CCO)C(=O)OCCCC(=O)NC(C(=O)O)P(=O)(O)O)Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C23H32ClN4O9P/c1-15(26-18-8-9-25-19-14-16(24)6-7-17(18)19)4-2-10-28(11-12-29)23(33)37-13-3-5-20(30)27-21(22(31)32)38(34,35)36/h6-9,14-15,21,29H,2-5,10-13H2,1H3,(H,25,26)(H,27,30)(H,31,32)(H2,34,35,36)
InChIKeyZNVSIDGLGPXSDC-UHFFFAOYSA-N
XLogP2.38
TPSA198.62 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.96
LogP ≤ 52.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(7-chloroquinolin-4-yl)amino]pentyl-(2-hydroxyethyl)carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid?
The IUPAC name of 2-[4-[4-[(7-chloroquinolin-4-yl)amino]pentyl-(2-hydroxyethyl)carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid (CID 129120659) is 2-[4-[4-[(7-chloroquinolin-4-yl)amino]pentyl-(2-hydroxyethyl)carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid.
What is the SMILES notation for 2-[4-[4-[(7-chloroquinolin-4-yl)amino]pentyl-(2-hydroxyethyl)carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid?
The canonical SMILES for 2-[4-[4-[(7-chloroquinolin-4-yl)amino]pentyl-(2-hydroxyethyl)carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid is CC(CCCN(CCO)C(=O)OCCCC(=O)NC(C(=O)O)P(=O)(O)O)Nc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-[4-[4-[(7-chloroquinolin-4-yl)amino]pentyl-(2-hydroxyethyl)carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid?
The InChIKey is ZNVSIDGLGPXSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN4O9P/c1-15(26-18-8-9-25-19-14-16(24)6-7-17(18)19)4-2-10-28(11-12-29)23(33)37-13-3-5-20(30)27-21(22(31)32)38(34,35)36/h6-9,14-15,21,29H,2-5,10-13H2,1H3,(H,25,26)(H,27,30)(H,31,32)(H2,34,35,36).
What are the key properties of 2-[4-[4-[(7-chloroquinolin-4-yl)amino]pentyl-(2-hydroxyethyl)carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid?
2-[4-[4-[(7-chloroquinolin-4-yl)amino]pentyl-(2-hydroxyethyl)carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid has a molecular weight of 574.96 g/mol, XLogP of 2.38, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(7-chloroquinolin-4-yl)amino]pentyl-(2-hydroxyethyl)carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid is sourced from PubChem (CID 129120659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).