(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid;methyl (2S)-2-amino-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoate

C43H45Cl2N7O9 — CID 158598093

IUPAC(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid;methyl (2S)-2-amino-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1.O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1)C(=O)O)c1c(Cl)cncc1Cl
InChIInChI=1S/C24H22Cl2N4O5.C19H23N3O4/c25-17-12-27-13-18(26)21(17)23(31)30-19(24(32)33)11-14-1-4-16(5-2-14)34-9-7-15-3-6-20-22(29-15)28-8-10-35-20;1-24-19(23)16(20)12-13-2-5-15(6-3-13)25-10-8-14-4-7-17-18(22-14)21-9-11-26-17/h1-6,12-13,19H,7-11H2,(H,28,29)(H,30,31)(H,32,33);2-7,16H,8-12,20H2,1H3,(H,21,22)/t19-;16-/m00/s1
InChIKeyHVHAAUDEZYCSPF-NFHJCDCDSA-N
MW874.78 g/mol
LogP5.19
Rot. Bonds16

About (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid;methyl (2S)-2-amino-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoate

(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid;methyl (2S)-2-amino-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoate (PubChem CID 158598093) has the molecular formula C43H45Cl2N7O9 and a molecular weight of 874.78 g/mol. Its IUPAC name is (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid;methyl (2S)-2-amino-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Name(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid;methyl (2S)-2-amino-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoate
PubChem CID158598093
Molecular FormulaC43H45Cl2N7O9
Molecular Weight874.78 g/mol
Exact Mass873.27
IUPAC Name(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid;methyl (2S)-2-amino-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1.O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1)C(=O)O)c1c(Cl)cncc1Cl
InChIInChI=1S/C24H22Cl2N4O5.C19H23N3O4/c25-17-12-27-13-18(26)21(17)23(31)30-19(24(32)33)11-14-1-4-16(5-2-14)34-9-7-15-3-6-20-22(29-15)28-8-10-35-20;1-24-19(23)16(20)12-13-2-5-15(6-3-13)25-10-8-14-4-7-17-18(22-14)21-9-11-26-17/h1-6,12-13,19H,7-11H2,(H,28,29)(H,30,31)(H,32,33);2-7,16H,8-12,20H2,1H3,(H,21,22)/t19-;16-/m00/s1
InChIKeyHVHAAUDEZYCSPF-NFHJCDCDSA-N
XLogP5.19
TPSA218.37 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.78
LogP ≤ 55.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid;methyl (2S)-2-amino-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,6-dichlorobenzoyl)-O-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-L-tyrosine
CID 24864721
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 25025937
N-(2,6-dichlorobenzoyl)-O-[2-(1-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl)ethyl]-L-tyrosine
CID 59665343
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]-2-pyridinyl]propanoic acid
CID 68900219
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
CID 70694228
N-(2,6-dichlorobenzoyl)-O-[2-(pyridin-2-ylamino)ethyl]-L-tyrosine
CID 24864541
N-(2,6-dichlorobenzoyl)-O-[3-(pyridin-2-ylamino)propyl]-L-tyrosine
CID 24864718
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid
CID 24864719
3-(3-Chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid
CID 155545672
3-(4-Chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid
CID 155567527
(2S)-2-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
CID 24866001
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]phenyl]propanoic acid
CID 24866185

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid;methyl (2S)-2-amino-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoate?
The IUPAC name of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid;methyl (2S)-2-amino-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoate (CID 158598093) is (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid;methyl (2S)-2-amino-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoate.
What is the SMILES notation for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid;methyl (2S)-2-amino-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoate?
The canonical SMILES for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid;methyl (2S)-2-amino-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1.O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1)C(=O)O)c1c(Cl)cncc1Cl.
What is the InChIKey of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid;methyl (2S)-2-amino-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoate?
The InChIKey is HVHAAUDEZYCSPF-NFHJCDCDSA-N. The full InChI is InChI=1S/C24H22Cl2N4O5.C19H23N3O4/c25-17-12-27-13-18(26)21(17)23(31)30-19(24(32)33)11-14-1-4-16(5-2-14)34-9-7-15-3-6-20-22(29-15)28-8-10-35-20;1-24-19(23)16(20)12-13-2-5-15(6-3-13)25-10-8-14-4-7-17-18(22-14)21-9-11-26-17/h1-6,12-13,19H,7-11H2,(H,28,29)(H,30,31)(H,32,33);2-7,16H,8-12,20H2,1H3,(H,21,22)/t19-;16-/m00/s1.
What are the key properties of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid;methyl (2S)-2-amino-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoate?
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid;methyl (2S)-2-amino-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoate has a molecular weight of 874.78 g/mol, XLogP of 5.19, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid;methyl (2S)-2-amino-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 158598093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).