3,3-dimethyl-2-[2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]butanoic acid

C32H41N3O5S — CID 135338973

IUPAC3,3-dimethyl-2-[2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]butanoic acid
SMILESCC(C)(C)OC(=O)NCCCc1ccc2sc(CNC(=O)C3(C(C(=O)O)C(C)(C)C)Cc4ccccc4C3)nc2c1
InChIInChI=1S/C32H41N3O5S/c1-30(2,3)26(27(36)37)32(17-21-11-7-8-12-22(21)18-32)28(38)34-19-25-35-23-16-20(13-14-24(23)41-25)10-9-15-33-29(39)40-31(4,5)6/h7-8,11-14,16,26H,9-10,15,17-19H2,1-6H3,(H,33,39)(H,34,38)(H,36,37)
InChIKeyKTRINDQWGCTDHO-UHFFFAOYSA-N
MW579.76 g/mol
LogP5.90
Rot. Bonds9

About 3,3-dimethyl-2-[2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]butanoic acid

3,3-dimethyl-2-[2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]butanoic acid (PubChem CID 135338973) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is 3,3-dimethyl-2-[2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]butanoic acid
PubChem CID135338973
Molecular FormulaC32H41N3O5S
Molecular Weight579.76 g/mol
Exact Mass579.28
IUPAC Name3,3-dimethyl-2-[2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]butanoic acid
SMILESCC(C)(C)OC(=O)NCCCc1ccc2sc(CNC(=O)C3(C(C(=O)O)C(C)(C)C)Cc4ccccc4C3)nc2c1
InChIInChI=1S/C32H41N3O5S/c1-30(2,3)26(27(36)37)32(17-21-11-7-8-12-22(21)18-32)28(38)34-19-25-35-23-16-20(13-14-24(23)41-25)10-9-15-33-29(39)40-31(4,5)6/h7-8,11-14,16,26H,9-10,15,17-19H2,1-6H3,(H,33,39)(H,34,38)(H,36,37)
InChIKeyKTRINDQWGCTDHO-UHFFFAOYSA-N
XLogP5.90
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.76
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-2-[2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]butanoic acid 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

2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 142433161
2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 175001047
tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate
CID 135336645
2-methylbutan-2-yl 2-[2-[[5-[(E)-prop-1-enyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
CID 166768120
2-[2-[[5-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135338891
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid
CID 157399195
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl 2-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate
CID 165034239
tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate
CID 66628868
tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate
CID 57162552
S-[[7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methyl] ethanethioate
CID 122440703

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]butanoic acid (CID 135338973) is 3,3-dimethyl-2-[2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]butanoic acid is CC(C)(C)OC(=O)NCCCc1ccc2sc(CNC(=O)C3(C(C(=O)O)C(C)(C)C)Cc4ccccc4C3)nc2c1.
What is the InChIKey of 3,3-dimethyl-2-[2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]butanoic acid?
The InChIKey is KTRINDQWGCTDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-30(2,3)26(27(36)37)32(17-21-11-7-8-12-22(21)18-32)28(38)34-19-25-35-23-16-20(13-14-24(23)41-25)10-9-15-33-29(39)40-31(4,5)6/h7-8,11-14,16,26H,9-10,15,17-19H2,1-6H3,(H,33,39)(H,34,38)(H,36,37).
What are the key properties of 3,3-dimethyl-2-[2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]butanoic acid?
3,3-dimethyl-2-[2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]butanoic acid has a molecular weight of 579.76 g/mol, XLogP of 5.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]butanoic acid is sourced from PubChem (CID 135338973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).