benzyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate

C27H25N3O5S — CID 58466365

IUPACbenzyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate
SMILESO=C(CC(Cc1ccccc1)C(=O)NNC(=O)OCc1ccccc1)Cn1sc2ccccc2c1=O
InChIInChI=1S/C27H25N3O5S/c31-22(17-30-26(33)23-13-7-8-14-24(23)36-30)16-21(15-19-9-3-1-4-10-19)25(32)28-29-27(34)35-18-20-11-5-2-6-12-20/h1-14,21H,15-18H2,(H,28,32)(H,29,34)
InChIKeyZLBQITMVLMIFEX-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.84
Rot. Bonds9

About benzyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate

benzyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate (PubChem CID 58466365) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is benzyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate
PubChem CID58466365
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC Namebenzyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate
SMILESO=C(CC(Cc1ccccc1)C(=O)NNC(=O)OCc1ccccc1)Cn1sc2ccccc2c1=O
InChIInChI=1S/C27H25N3O5S/c31-22(17-30-26(33)23-13-7-8-14-24(23)36-30)16-21(15-19-9-3-1-4-10-19)25(32)28-29-27(34)35-18-20-11-5-2-6-12-20/h1-14,21H,15-18H2,(H,28,32)(H,29,34)
InChIKeyZLBQITMVLMIFEX-UHFFFAOYSA-N
XLogP3.84
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-N-hydroxy-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanamide;2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;tert-butyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate;2-[3-(2-methoxyphenyl)-2-oxopropyl]-1,2-benzothiazol-3-one;4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;2-(2-oxo-4-phenylpentyl)-1,2-benzothiazol-3-one
CID 158857138
2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide
CID 81434584
benzyl N-[(2,2-diphenylacetyl)amino]carbamate
CID 4935805
benzyl N-(carbamoylamino)carbamate
CID 141421180
2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid
CID 81435653
2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one
CID 138578978
benzyl N-[1-(2-ethoxycarbonylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 12802541
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
N-(2-methoxyethyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
CID 45256553
methyl 2-oxo-2-[[(2R)-1-oxo-3-phenyl-1-(2-phenylmethoxycarbonylhydrazinyl)propan-2-yl]amino]acetate
CID 71669806
5-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]hexanoic acid
CID 81435128
benzyl N-[(2R)-2-(phenylmethoxycarbonylaminocarbamoyl)heptyl]carbamate
CID 67089774

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate?
The IUPAC name of benzyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate (CID 58466365) is benzyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate.
What is the SMILES notation for benzyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate?
The canonical SMILES for benzyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate is O=C(CC(Cc1ccccc1)C(=O)NNC(=O)OCc1ccccc1)Cn1sc2ccccc2c1=O.
What is the InChIKey of benzyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate?
The InChIKey is ZLBQITMVLMIFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c31-22(17-30-26(33)23-13-7-8-14-24(23)36-30)16-21(15-19-9-3-1-4-10-19)25(32)28-29-27(34)35-18-20-11-5-2-6-12-20/h1-14,21H,15-18H2,(H,28,32)(H,29,34).
What are the key properties of benzyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate?
benzyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate has a molecular weight of 503.58 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate is sourced from PubChem (CID 58466365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).