(2S)-3-[4-[(8aS)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoic acid

C24H24ClN3O5 — CID 139894003

IUPAC(2S)-3-[4-[(8aS)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoic acid
SMILESCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(N2C(=O)[C@@H]3CCCCN3C2=O)cc1)C(=O)O
InChIInChI=1S/C24H24ClN3O5/c1-14-5-4-6-17(25)20(14)21(29)26-18(23(31)32)13-15-8-10-16(11-9-15)28-22(30)19-7-2-3-12-27(19)24(28)33/h4-6,8-11,18-19H,2-3,7,12-13H2,1H3,(H,26,29)(H,31,32)/t18-,19-/m0/s1
InChIKeyWUYZYVDDTVOTRU-OALUTQOASA-N
MW469.93 g/mol
LogP3.40
Rot. Bonds6

About (2S)-3-[4-[(8aS)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoic acid

(2S)-3-[4-[(8aS)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoic acid (PubChem CID 139894003) has the molecular formula C24H24ClN3O5 and a molecular weight of 469.93 g/mol. Its IUPAC name is (2S)-3-[4-[(8aS)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(8aS)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoic acid
PubChem CID139894003
Molecular FormulaC24H24ClN3O5
Molecular Weight469.93 g/mol
Exact Mass469.14
IUPAC Name(2S)-3-[4-[(8aS)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoic acid
SMILESCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(N2C(=O)[C@@H]3CCCCN3C2=O)cc1)C(=O)O
InChIInChI=1S/C24H24ClN3O5/c1-14-5-4-6-17(25)20(14)21(29)26-18(23(31)32)13-15-8-10-16(11-9-15)28-22(30)19-7-2-3-12-27(19)24(28)33/h4-6,8-11,18-19H,2-3,7,12-13H2,1H3,(H,26,29)(H,31,32)/t18-,19-/m0/s1
InChIKeyWUYZYVDDTVOTRU-OALUTQOASA-N
XLogP3.40
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-3-[4-[(8aS)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoic acid with MolForge

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Related Compounds

(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
tert-butyl (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 71192001
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoic acid
CID 58915072
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
CID 18469459
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
CID 10300477
N-[(2S)-1-amino-3-[4-(1-ethyl-2-oxo-4H-quinazolin-3-yl)phenyl]-1-oxopropan-2-yl]-2-chloro-6-methylbenzamide
CID 142275806
(1-methylpiperidin-4-yl) 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 20653491
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid
CID 22382039
(2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid
CID 164588606
2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoic acid;2-chloro-6-methylbenzoyl chloride
CID 158934518
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid
CID 24967601

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(8aS)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(8aS)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoic acid (CID 139894003) is (2S)-3-[4-[(8aS)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(8aS)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(8aS)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoic acid is Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(N2C(=O)[C@@H]3CCCCN3C2=O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[(8aS)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoic acid?
The InChIKey is WUYZYVDDTVOTRU-OALUTQOASA-N. The full InChI is InChI=1S/C24H24ClN3O5/c1-14-5-4-6-17(25)20(14)21(29)26-18(23(31)32)13-15-8-10-16(11-9-15)28-22(30)19-7-2-3-12-27(19)24(28)33/h4-6,8-11,18-19H,2-3,7,12-13H2,1H3,(H,26,29)(H,31,32)/t18-,19-/m0/s1.
What are the key properties of (2S)-3-[4-[(8aS)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoic acid?
(2S)-3-[4-[(8aS)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoic acid has a molecular weight of 469.93 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(8aS)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 139894003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).