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]amino]butanoic acid

C33H29N3O5S — CID 134391390

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]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C33H29N3O5S/c37-26(38)14-5-15-34-31(39)21-10-2-1-9-20(21)27-23-18-19-8-6-16-36-17-7-11-22(29(19)36)30(23)41-33(40)28(27)32-35-24-12-3-4-13-25(24)42-32/h1-4,9-10,12-13,18H,5-8,11,14-17H2,(H,34,39)(H,37,38)
InChIKeyOIUWADICAXHIKH-UHFFFAOYSA-N
MW579.68 g/mol
LogP6.03
Rot. Bonds7

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]amino]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]amino]butanoic acid (PubChem CID 134391390) has the molecular formula C33H29N3O5S and a molecular weight of 579.68 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]amino]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]amino]butanoic acid
PubChem CID134391390
Molecular FormulaC33H29N3O5S
Molecular Weight579.68 g/mol
Exact Mass579.18
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]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C33H29N3O5S/c37-26(38)14-5-15-34-31(39)21-10-2-1-9-20(21)27-23-18-19-8-6-16-36-17-7-11-22(29(19)36)30(23)41-33(40)28(27)32-35-24-12-3-4-13-25(24)42-32/h1-4,9-10,12-13,18H,5-8,11,14-17H2,(H,34,39)(H,37,38)
InChIKeyOIUWADICAXHIKH-UHFFFAOYSA-N
XLogP6.03
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]amino]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]amino]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]amino]butanoic acid (CID 134391390) 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]amino]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]amino]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]amino]butanoic acid is O=C(O)CCCNC(=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]amino]butanoic acid?
The InChIKey is OIUWADICAXHIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O5S/c37-26(38)14-5-15-34-31(39)21-10-2-1-9-20(21)27-23-18-19-8-6-16-36-17-7-11-22(29(19)36)30(23)41-33(40)28(27)32-35-24-12-3-4-13-25(24)42-32/h1-4,9-10,12-13,18H,5-8,11,14-17H2,(H,34,39)(H,37,38).
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]amino]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]amino]butanoic acid has a molecular weight of 579.68 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 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]amino]butanoic acid is sourced from PubChem (CID 134391390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).