(2R)-1-[[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]methylsulfonyl]pyrrolidine-2-carboxylic acid

C27H25N5O5S — CID 90316052

IUPAC(2R)-1-[[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]methylsulfonyl]pyrrolidine-2-carboxylic acid
SMILESNNC(=O)c1cc(-c2ccc(-c3ccc(CS(=O)(=O)N4CCC[C@@H]4C(=O)O)cc3)cc2)nc2ccncc12
InChIInChI=1S/C27H25N5O5S/c28-31-26(33)21-14-24(30-23-11-12-29-15-22(21)23)20-9-7-19(8-10-20)18-5-3-17(4-6-18)16-38(36,37)32-13-1-2-25(32)27(34)35/h3-12,14-15,25H,1-2,13,16,28H2,(H,31,33)(H,34,35)/t25-/m1/s1
InChIKeyZDKOSBDWEUVSOZ-RUZDIDTESA-N
MW531.59 g/mol
LogP2.95
Rot. Bonds7

About (2R)-1-[[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]methylsulfonyl]pyrrolidine-2-carboxylic acid

(2R)-1-[[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]methylsulfonyl]pyrrolidine-2-carboxylic acid (PubChem CID 90316052) has the molecular formula C27H25N5O5S and a molecular weight of 531.59 g/mol. Its IUPAC name is (2R)-1-[[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]methylsulfonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]methylsulfonyl]pyrrolidine-2-carboxylic acid
PubChem CID90316052
Molecular FormulaC27H25N5O5S
Molecular Weight531.59 g/mol
Exact Mass531.16
IUPAC Name(2R)-1-[[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]methylsulfonyl]pyrrolidine-2-carboxylic acid
SMILESNNC(=O)c1cc(-c2ccc(-c3ccc(CS(=O)(=O)N4CCC[C@@H]4C(=O)O)cc3)cc2)nc2ccncc12
InChIInChI=1S/C27H25N5O5S/c28-31-26(33)21-14-24(30-23-11-12-29-15-22(21)23)20-9-7-19(8-10-20)18-5-3-17(4-6-18)16-38(36,37)32-13-1-2-25(32)27(34)35/h3-12,14-15,25H,1-2,13,16,28H2,(H,31,33)(H,34,35)/t25-/m1/s1
InChIKeyZDKOSBDWEUVSOZ-RUZDIDTESA-N
XLogP2.95
TPSA155.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 52.95
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]methylsulfonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]methylsulfonyl]pyrrolidine-2-carboxylic acid (CID 90316052) is (2R)-1-[[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]methylsulfonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]methylsulfonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]methylsulfonyl]pyrrolidine-2-carboxylic acid is NNC(=O)c1cc(-c2ccc(-c3ccc(CS(=O)(=O)N4CCC[C@@H]4C(=O)O)cc3)cc2)nc2ccncc12.
What is the InChIKey of (2R)-1-[[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]methylsulfonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZDKOSBDWEUVSOZ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H25N5O5S/c28-31-26(33)21-14-24(30-23-11-12-29-15-22(21)23)20-9-7-19(8-10-20)18-5-3-17(4-6-18)16-38(36,37)32-13-1-2-25(32)27(34)35/h3-12,14-15,25H,1-2,13,16,28H2,(H,31,33)(H,34,35)/t25-/m1/s1.
What are the key properties of (2R)-1-[[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]methylsulfonyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]methylsulfonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 531.59 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]methylsulfonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90316052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).