(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1H-indazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid

C29H24Cl2N4O4 — CID 68808177

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1H-indazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(C2=CCN(C(=O)c3n[nH]c4ccccc34)CC2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C29H24Cl2N4O4/c30-21-5-3-6-22(31)25(21)27(36)32-24(29(38)39)16-17-8-10-18(11-9-17)19-12-14-35(15-13-19)28(37)26-20-4-1-2-7-23(20)33-34-26/h1-12,24H,13-16H2,(H,32,36)(H,33,34)(H,38,39)/t24-/m0/s1
InChIKeyPAOJPXLFYNKJTI-DEOSSOPVSA-N
MW563.44 g/mol
LogP5.22
Rot. Bonds7

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1H-indazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1H-indazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid (PubChem CID 68808177) has the molecular formula C29H24Cl2N4O4 and a molecular weight of 563.44 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1H-indazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1H-indazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
PubChem CID68808177
Molecular FormulaC29H24Cl2N4O4
Molecular Weight563.44 g/mol
Exact Mass562.12
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1H-indazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(C2=CCN(C(=O)c3n[nH]c4ccccc34)CC2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C29H24Cl2N4O4/c30-21-5-3-6-22(31)25(21)27(36)32-24(29(38)39)16-17-8-10-18(11-9-17)19-12-14-35(15-13-19)28(37)26-20-4-1-2-7-23(20)33-34-26/h1-12,24H,13-16H2,(H,32,36)(H,33,34)(H,38,39)/t24-/m0/s1
InChIKeyPAOJPXLFYNKJTI-DEOSSOPVSA-N
XLogP5.22
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.44
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1H-indazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1H-indazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid (CID 68808177) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1H-indazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1H-indazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1H-indazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(C2=CCN(C(=O)c3n[nH]c4ccccc34)CC2)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1H-indazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
The InChIKey is PAOJPXLFYNKJTI-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H24Cl2N4O4/c30-21-5-3-6-22(31)25(21)27(36)32-24(29(38)39)16-17-8-10-18(11-9-17)19-12-14-35(15-13-19)28(37)26-20-4-1-2-7-23(20)33-34-26/h1-12,24H,13-16H2,(H,32,36)(H,33,34)(H,38,39)/t24-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1H-indazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1H-indazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid has a molecular weight of 563.44 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1H-indazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 68808177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).