4-[8-[3-[1-[5-(2-carboxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-2,3-dihydroindol-4-yl]-2-methylanilino]-1,7-naphthyridin-3-yl]butanoic acid

C37H38N6O5S — CID 160726732

IUPAC4-[8-[3-[1-[5-(2-carboxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-2,3-dihydroindol-4-yl]-2-methylanilino]-1,7-naphthyridin-3-yl]butanoic acid
SMILESCc1c(Nc2nccc3cc(CCCC(=O)O)cnc23)cccc1-c1cccc2c1CCN2C(=O)C1=NC2CCN(CCC(=O)O)CC2S1
InChIInChI=1S/C37H38N6O5S/c1-22-25(6-3-8-28(22)40-35-34-24(11-15-38-35)19-23(20-39-34)5-2-10-32(44)45)26-7-4-9-30-27(26)12-18-43(30)37(48)36-41-29-13-16-42(17-14-33(46)47)21-31(29)49-36/h3-4,6-9,11,15,19-20,29,31H,2,5,10,12-14,16-18,21H2,1H3,(H,38,40)(H,44,45)(H,46,47)
InChIKeyRTUQZQGNNABJFV-UHFFFAOYSA-N
MW678.82 g/mol
LogP5.71
Rot. Bonds11

About 4-[8-[3-[1-[5-(2-carboxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-2,3-dihydroindol-4-yl]-2-methylanilino]-1,7-naphthyridin-3-yl]butanoic acid

4-[8-[3-[1-[5-(2-carboxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-2,3-dihydroindol-4-yl]-2-methylanilino]-1,7-naphthyridin-3-yl]butanoic acid (PubChem CID 160726732) has the molecular formula C37H38N6O5S and a molecular weight of 678.82 g/mol. Its IUPAC name is 4-[8-[3-[1-[5-(2-carboxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-2,3-dihydroindol-4-yl]-2-methylanilino]-1,7-naphthyridin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[8-[3-[1-[5-(2-carboxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-2,3-dihydroindol-4-yl]-2-methylanilino]-1,7-naphthyridin-3-yl]butanoic acid
PubChem CID160726732
Molecular FormulaC37H38N6O5S
Molecular Weight678.82 g/mol
Exact Mass678.26
IUPAC Name4-[8-[3-[1-[5-(2-carboxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-2,3-dihydroindol-4-yl]-2-methylanilino]-1,7-naphthyridin-3-yl]butanoic acid
SMILESCc1c(Nc2nccc3cc(CCCC(=O)O)cnc23)cccc1-c1cccc2c1CCN2C(=O)C1=NC2CCN(CCC(=O)O)CC2S1
InChIInChI=1S/C37H38N6O5S/c1-22-25(6-3-8-28(22)40-35-34-24(11-15-38-35)19-23(20-39-34)5-2-10-32(44)45)26-7-4-9-30-27(26)12-18-43(30)37(48)36-41-29-13-16-42(17-14-33(46)47)21-31(29)49-36/h3-4,6-9,11,15,19-20,29,31H,2,5,10,12-14,16-18,21H2,1H3,(H,38,40)(H,44,45)(H,46,47)
InChIKeyRTUQZQGNNABJFV-UHFFFAOYSA-N
XLogP5.71
TPSA148.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.82
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[8-[3-[1-[5-(2-carboxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-2,3-dihydroindol-4-yl]-2-methylanilino]-1,7-naphthyridin-3-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[3-[1-[5-(2-carboxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-2,3-dihydroindol-4-yl]-2-methylanilino]-1,7-naphthyridin-3-yl]butanoic acid?
The IUPAC name of 4-[8-[3-[1-[5-(2-carboxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-2,3-dihydroindol-4-yl]-2-methylanilino]-1,7-naphthyridin-3-yl]butanoic acid (CID 160726732) is 4-[8-[3-[1-[5-(2-carboxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-2,3-dihydroindol-4-yl]-2-methylanilino]-1,7-naphthyridin-3-yl]butanoic acid.
What is the SMILES notation for 4-[8-[3-[1-[5-(2-carboxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-2,3-dihydroindol-4-yl]-2-methylanilino]-1,7-naphthyridin-3-yl]butanoic acid?
The canonical SMILES for 4-[8-[3-[1-[5-(2-carboxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-2,3-dihydroindol-4-yl]-2-methylanilino]-1,7-naphthyridin-3-yl]butanoic acid is Cc1c(Nc2nccc3cc(CCCC(=O)O)cnc23)cccc1-c1cccc2c1CCN2C(=O)C1=NC2CCN(CCC(=O)O)CC2S1.
What is the InChIKey of 4-[8-[3-[1-[5-(2-carboxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-2,3-dihydroindol-4-yl]-2-methylanilino]-1,7-naphthyridin-3-yl]butanoic acid?
The InChIKey is RTUQZQGNNABJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N6O5S/c1-22-25(6-3-8-28(22)40-35-34-24(11-15-38-35)19-23(20-39-34)5-2-10-32(44)45)26-7-4-9-30-27(26)12-18-43(30)37(48)36-41-29-13-16-42(17-14-33(46)47)21-31(29)49-36/h3-4,6-9,11,15,19-20,29,31H,2,5,10,12-14,16-18,21H2,1H3,(H,38,40)(H,44,45)(H,46,47).
What are the key properties of 4-[8-[3-[1-[5-(2-carboxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-2,3-dihydroindol-4-yl]-2-methylanilino]-1,7-naphthyridin-3-yl]butanoic acid?
4-[8-[3-[1-[5-(2-carboxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-2,3-dihydroindol-4-yl]-2-methylanilino]-1,7-naphthyridin-3-yl]butanoic acid has a molecular weight of 678.82 g/mol, XLogP of 5.71, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[3-[1-[5-(2-carboxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-2,3-dihydroindol-4-yl]-2-methylanilino]-1,7-naphthyridin-3-yl]butanoic acid is sourced from PubChem (CID 160726732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).