(2S)-2-[[5-[4-[(2,3-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid

C25H24Cl2N4O4 — CID 71535925

IUPAC(2S)-2-[[5-[4-[(2,3-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3Cl)cc2)cn1)C(=O)O
InChIInChI=1S/C25H24Cl2N4O4/c1-25(2,3)21(23(33)34)31-22(32)19-12-9-15(13-28-19)14-7-10-16(11-8-14)29-24(35)30-18-6-4-5-17(26)20(18)27/h4-13,21H,1-3H3,(H,31,32)(H,33,34)(H2,29,30,35)/t21-/m1/s1
InChIKeyZYSVLQLSHKVBCX-OAQYLSRUSA-N
MW515.40 g/mol
LogP5.93
Rot. Bonds6

About (2S)-2-[[5-[4-[(2,3-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid

(2S)-2-[[5-[4-[(2,3-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 71535925) has the molecular formula C25H24Cl2N4O4 and a molecular weight of 515.40 g/mol. Its IUPAC name is (2S)-2-[[5-[4-[(2,3-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[4-[(2,3-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID71535925
Molecular FormulaC25H24Cl2N4O4
Molecular Weight515.40 g/mol
Exact Mass514.12
IUPAC Name(2S)-2-[[5-[4-[(2,3-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3Cl)cc2)cn1)C(=O)O
InChIInChI=1S/C25H24Cl2N4O4/c1-25(2,3)21(23(33)34)31-22(32)19-12-9-15(13-28-19)14-7-10-16(11-8-14)29-24(35)30-18-6-4-5-17(26)20(18)27/h4-13,21H,1-3H3,(H,31,32)(H,33,34)(H2,29,30,35)/t21-/m1/s1
InChIKeyZYSVLQLSHKVBCX-OAQYLSRUSA-N
XLogP5.93
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.40
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[4-[(2,3-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[5-[4-[(2,3-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid (CID 71535925) is (2S)-2-[[5-[4-[(2,3-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-[4-[(2,3-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-[4-[(2,3-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3Cl)cc2)cn1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[4-[(2,3-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is ZYSVLQLSHKVBCX-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H24Cl2N4O4/c1-25(2,3)21(23(33)34)31-22(32)19-12-9-15(13-28-19)14-7-10-16(11-8-14)29-24(35)30-18-6-4-5-17(26)20(18)27/h4-13,21H,1-3H3,(H,31,32)(H,33,34)(H2,29,30,35)/t21-/m1/s1.
What are the key properties of (2S)-2-[[5-[4-[(2,3-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[5-[4-[(2,3-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 515.40 g/mol, XLogP of 5.93, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[4-[(2,3-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 71535925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).