2-[2-[[3-[3-[[5-(1-carboxyethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylidene-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propanoic acid

C36H38N6O6S — CID 139573590

IUPAC2-[2-[[3-[3-[[5-(1-carboxyethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylidene-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propanoic acid
SMILESC=C1C(C(=O)Nc2cccc(-c3cccc(NC(=O)c4nc5c(s4)CN(C(C)C(=O)O)CC5)c3C)c2C)=NC2=C1CN(C(C)C(=O)O)CC2
InChIInChI=1S/C36H38N6O6S/c1-18-23(8-6-10-26(18)38-32(43)31-20(3)25-16-41(21(4)35(45)46)14-12-28(25)37-31)24-9-7-11-27(19(24)2)39-33(44)34-40-29-13-15-42(17-30(29)49-34)22(5)36(47)48/h6-11,21-22H,3,12-17H2,1-2,4-5H3,(H,38,43)(H,39,44)(H,45,46)(H,47,48)
InChIKeyHEZWAYNBXQPMID-UHFFFAOYSA-N
MW682.80 g/mol
LogP4.89
Rot. Bonds9

About 2-[2-[[3-[3-[[5-(1-carboxyethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylidene-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propanoic acid

2-[2-[[3-[3-[[5-(1-carboxyethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylidene-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propanoic acid (PubChem CID 139573590) has the molecular formula C36H38N6O6S and a molecular weight of 682.80 g/mol. Its IUPAC name is 2-[2-[[3-[3-[[5-(1-carboxyethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylidene-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-[[3-[3-[[5-(1-carboxyethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylidene-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propanoic acid
PubChem CID139573590
Molecular FormulaC36H38N6O6S
Molecular Weight682.80 g/mol
Exact Mass682.26
IUPAC Name2-[2-[[3-[3-[[5-(1-carboxyethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylidene-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propanoic acid
SMILESC=C1C(C(=O)Nc2cccc(-c3cccc(NC(=O)c4nc5c(s4)CN(C(C)C(=O)O)CC5)c3C)c2C)=NC2=C1CN(C(C)C(=O)O)CC2
InChIInChI=1S/C36H38N6O6S/c1-18-23(8-6-10-26(18)38-32(43)31-20(3)25-16-41(21(4)35(45)46)14-12-28(25)37-31)24-9-7-11-27(19(24)2)39-33(44)34-40-29-13-15-42(17-30(29)49-34)22(5)36(47)48/h6-11,21-22H,3,12-17H2,1-2,4-5H3,(H,38,43)(H,39,44)(H,45,46)(H,47,48)
InChIKeyHEZWAYNBXQPMID-UHFFFAOYSA-N
XLogP4.89
TPSA164.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.80
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[3-[3-[[5-(1-carboxyethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylidene-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propanoic acid with MolForge

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Related Compounds

2-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)propanoic acid
CID 82098344
2-[2-(2,6-difluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanoic acid
CID 82098354
2-(2-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)propanoic acid
CID 82098355
N-(2-aminophenyl)-5-benzylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 25231103
tert-butyl 2-[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonylamino)phenyl]phenyl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;methane;N-[2-methyl-3-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethyl]phenyl]phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 160755893
4-[3-(4-chloroanilino)-3-oxopropyl]-3-methoxy-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
CID 25049956
4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
CID 25051602
ethyl 5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylate
CID 61385458
[3-anilino-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamic acid
CID 69483112
6-(2,2-difluoroethyl)-N-[3-[3-[[6-(2,2-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxamide
CID 139573523
4-chloro-N-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 16809110
butyl 2-[(2-aminophenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 66864881

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-[[5-(1-carboxyethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylidene-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propanoic acid?
The IUPAC name of 2-[2-[[3-[3-[[5-(1-carboxyethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylidene-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propanoic acid (CID 139573590) is 2-[2-[[3-[3-[[5-(1-carboxyethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylidene-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-[[3-[3-[[5-(1-carboxyethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylidene-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propanoic acid?
The canonical SMILES for 2-[2-[[3-[3-[[5-(1-carboxyethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylidene-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propanoic acid is C=C1C(C(=O)Nc2cccc(-c3cccc(NC(=O)c4nc5c(s4)CN(C(C)C(=O)O)CC5)c3C)c2C)=NC2=C1CN(C(C)C(=O)O)CC2.
What is the InChIKey of 2-[2-[[3-[3-[[5-(1-carboxyethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylidene-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propanoic acid?
The InChIKey is HEZWAYNBXQPMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O6S/c1-18-23(8-6-10-26(18)38-32(43)31-20(3)25-16-41(21(4)35(45)46)14-12-28(25)37-31)24-9-7-11-27(19(24)2)39-33(44)34-40-29-13-15-42(17-30(29)49-34)22(5)36(47)48/h6-11,21-22H,3,12-17H2,1-2,4-5H3,(H,38,43)(H,39,44)(H,45,46)(H,47,48).
What are the key properties of 2-[2-[[3-[3-[[5-(1-carboxyethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylidene-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propanoic acid?
2-[2-[[3-[3-[[5-(1-carboxyethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylidene-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propanoic acid has a molecular weight of 682.80 g/mol, XLogP of 4.89, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-[[5-(1-carboxyethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylidene-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 139573590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).