3-amino-2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid

C31H29ClN6O4 — CID 90304267

IUPAC3-amino-2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(C(=O)c1ccc(C#Cc2ccc(-c3cc(C(=O)NN)c4cnccc4n3)cc2)c(Cl)c1)C(CN)C(=O)O
InChIInChI=1S/C31H29ClN6O4/c1-18(2)17-38(28(15-33)31(41)42)30(40)22-10-9-20(25(32)13-22)6-3-19-4-7-21(8-5-19)27-14-23(29(39)37-34)24-16-35-12-11-26(24)36-27/h4-5,7-14,16,18,28H,15,17,33-34H2,1-2H3,(H,37,39)(H,41,42)
InChIKeyYRYVDSKOCZRHON-UHFFFAOYSA-N
MW585.06 g/mol
LogP3.46
Rot. Bonds8

About 3-amino-2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid

3-amino-2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid (PubChem CID 90304267) has the molecular formula C31H29ClN6O4 and a molecular weight of 585.06 g/mol. Its IUPAC name is 3-amino-2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid
PubChem CID90304267
Molecular FormulaC31H29ClN6O4
Molecular Weight585.06 g/mol
Exact Mass584.19
IUPAC Name3-amino-2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(C(=O)c1ccc(C#Cc2ccc(-c3cc(C(=O)NN)c4cnccc4n3)cc2)c(Cl)c1)C(CN)C(=O)O
InChIInChI=1S/C31H29ClN6O4/c1-18(2)17-38(28(15-33)31(41)42)30(40)22-10-9-20(25(32)13-22)6-3-19-4-7-21(8-5-19)27-14-23(29(39)37-34)24-16-35-12-11-26(24)36-27/h4-5,7-14,16,18,28H,15,17,33-34H2,1-2H3,(H,37,39)(H,41,42)
InChIKeyYRYVDSKOCZRHON-UHFFFAOYSA-N
XLogP3.46
TPSA164.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.06
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-amino-2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid (CID 90304267) is 3-amino-2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-amino-2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-amino-2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid is CC(C)CN(C(=O)c1ccc(C#Cc2ccc(-c3cc(C(=O)NN)c4cnccc4n3)cc2)c(Cl)c1)C(CN)C(=O)O.
What is the InChIKey of 3-amino-2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid?
The InChIKey is YRYVDSKOCZRHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN6O4/c1-18(2)17-38(28(15-33)31(41)42)30(40)22-10-9-20(25(32)13-22)6-3-19-4-7-21(8-5-19)27-14-23(29(39)37-34)24-16-35-12-11-26(24)36-27/h4-5,7-14,16,18,28H,15,17,33-34H2,1-2H3,(H,37,39)(H,41,42).
What are the key properties of 3-amino-2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid?
3-amino-2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid has a molecular weight of 585.06 g/mol, XLogP of 3.46, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 90304267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).