4-[[2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoyl]-butylamino]butanoic acid

C37H37N3O5S — CID 134391388

IUPAC4-[[2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoyl]-butylamino]butanoic acid
SMILESCCCCN(CCCC(=O)O)C(=O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C37H37N3O5S/c1-2-3-18-40(21-10-17-30(41)42)36(43)25-13-5-4-12-24(25)31-27-22-23-11-8-19-39-20-9-14-26(33(23)39)34(27)45-37(44)32(31)35-38-28-15-6-7-16-29(28)46-35/h4-7,12-13,15-16,22H,2-3,8-11,14,17-21H2,1H3,(H,41,42)
InChIKeyXVIKUUYZKYYYJY-UHFFFAOYSA-N
MW635.79 g/mol
LogP7.54
Rot. Bonds10

About 4-[[2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoyl]-butylamino]butanoic acid

4-[[2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoyl]-butylamino]butanoic acid (PubChem CID 134391388) has the molecular formula C37H37N3O5S and a molecular weight of 635.79 g/mol. Its IUPAC name is 4-[[2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoyl]-butylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoyl]-butylamino]butanoic acid
PubChem CID134391388
Molecular FormulaC37H37N3O5S
Molecular Weight635.79 g/mol
Exact Mass635.25
IUPAC Name4-[[2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoyl]-butylamino]butanoic acid
SMILESCCCCN(CCCC(=O)O)C(=O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C37H37N3O5S/c1-2-3-18-40(21-10-17-30(41)42)36(43)25-13-5-4-12-24(25)31-27-22-23-11-8-19-39-20-9-14-26(33(23)39)34(27)45-37(44)32(31)35-38-28-15-6-7-16-29(28)46-35/h4-7,12-13,15-16,22H,2-3,8-11,14,17-21H2,1H3,(H,41,42)
InChIKeyXVIKUUYZKYYYJY-UHFFFAOYSA-N
XLogP7.54
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoyl]-butylamino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoyl]-butylamino]butanoic acid?
The IUPAC name of 4-[[2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoyl]-butylamino]butanoic acid (CID 134391388) is 4-[[2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoyl]-butylamino]butanoic acid.
What is the SMILES notation for 4-[[2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoyl]-butylamino]butanoic acid?
The canonical SMILES for 4-[[2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoyl]-butylamino]butanoic acid is CCCCN(CCCC(=O)O)C(=O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2c3c4c(cc12)CCCN4CCC3.
What is the InChIKey of 4-[[2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoyl]-butylamino]butanoic acid?
The InChIKey is XVIKUUYZKYYYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O5S/c1-2-3-18-40(21-10-17-30(41)42)36(43)25-13-5-4-12-24(25)31-27-22-23-11-8-19-39-20-9-14-26(33(23)39)34(27)45-37(44)32(31)35-38-28-15-6-7-16-29(28)46-35/h4-7,12-13,15-16,22H,2-3,8-11,14,17-21H2,1H3,(H,41,42).
What are the key properties of 4-[[2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoyl]-butylamino]butanoic acid?
4-[[2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoyl]-butylamino]butanoic acid has a molecular weight of 635.79 g/mol, XLogP of 7.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoyl]-butylamino]butanoic acid is sourced from PubChem (CID 134391388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).