(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-benzylsulfinyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

C28H26N4O6S2 — CID 135409648

IUPAC(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-benzylsulfinyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESCC[C@H](NC(=O)[C@H](CS(=O)Cc1ccccc1)/N=C1\NS(=O)(=O)c2ccccc21)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C28H26N4O6S2/c1-2-20(25(33)28-31-21-13-7-8-14-23(21)38-28)30-27(34)22(17-39(35)16-18-10-4-3-5-11-18)29-26-19-12-6-9-15-24(19)40(36,37)32-26/h3-15,20,22H,2,16-17H2,1H3,(H,29,32)(H,30,34)/t20-,22-,39?/m0/s1
InChIKeyZZPTWZLAOVWVFV-KFAXXIRBSA-N
MW578.67 g/mol
LogP2.96
Rot. Bonds10

About (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-benzylsulfinyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-benzylsulfinyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (PubChem CID 135409648) has the molecular formula C28H26N4O6S2 and a molecular weight of 578.67 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-benzylsulfinyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-benzylsulfinyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
PubChem CID135409648
Molecular FormulaC28H26N4O6S2
Molecular Weight578.67 g/mol
Exact Mass578.13
IUPAC Name(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-benzylsulfinyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESCC[C@H](NC(=O)[C@H](CS(=O)Cc1ccccc1)/N=C1\NS(=O)(=O)c2ccccc21)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C28H26N4O6S2/c1-2-20(25(33)28-31-21-13-7-8-14-23(21)38-28)30-27(34)22(17-39(35)16-18-10-4-3-5-11-18)29-26-19-12-6-9-15-24(19)40(36,37)32-26/h3-15,20,22H,2,16-17H2,1H3,(H,29,32)(H,30,34)/t20-,22-,39?/m0/s1
InChIKeyZZPTWZLAOVWVFV-KFAXXIRBSA-N
XLogP2.96
TPSA147.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[1-(1,3-benzoxazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646601
N1-((S)-1-((S)-2-(((S)-1-(benzo[d]oxazol-2-yl)-3-methyl-1-oxobutan-2-yl)carbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)-N4-(4-chlorophenylsulfonyl)terephthalamide
CID 10032899
(S)-1-[(S)-2-(4-Benzenesulfonylaminocarbonyl-benzoylamino)-3-methyl-butyryl]-pyrrolidine-2-carboxylic acid [(S)-1-(benzooxazole-2-carbonyl)-2-methyl-propyl]-amide
CID 10372563
1-(4-(((S)-1-((S)-2-(((S)-1-(benzo[d]oxazol-2-yl)-3-methyl-1-oxobutan-2-yl)carbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamoyl)phenyl)-3-(4-chlorophenylsulfonyl)urea
CID 10372900
1-[2-(4-Benzenesulfonamido-carbamide-benzoylamino)-3-methyl-butyryl]-pyrrolidine-2-carboxylic acid [1-(benzooxazole-2-carbonyl)-2-methyl-propyl]-amide
CID 11765406
N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(5-sulfamoyl-1,3-benzoxazol-2-yl)butan-2-yl]amino]pentan-2-yl]piperidine-4-carboxamide
CID 44452909
Morpholine-4-carboxylic acid (r)-1-[(s)-1-(1-benzooxazol-2-yl-methanoyl)-propylcarbamoyl]-2-phenylmethanesulfonyl-ethyl ester
CID 44453066
{(R)-1-[(2S,4R)-2-[(S)-5-Amino-1-(benzooxazole-2-carbonyl)-pentylcarbamoyl]-4-(4-methanesulfonyl-benzylcarbamoyloxy)-pyrrolidine-1-carbonyl]-3-phenyl-propyl}-carbamic acid benzyl ester
CID 44563638
(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 71577739
2-[(2-{3-[(4-Methylphenyl)sulfonyl]imidazolidin-1-yl}-2-oxoethyl)thio]-1,3-benzoxazole
CID 3238752
1-N-[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide
CID 10009631
(2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide
CID 10371325

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-benzylsulfinyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-benzylsulfinyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (CID 135409648) is (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-benzylsulfinyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-benzylsulfinyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-benzylsulfinyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is CC[C@H](NC(=O)[C@H](CS(=O)Cc1ccccc1)/N=C1\NS(=O)(=O)c2ccccc21)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-benzylsulfinyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The InChIKey is ZZPTWZLAOVWVFV-KFAXXIRBSA-N. The full InChI is InChI=1S/C28H26N4O6S2/c1-2-20(25(33)28-31-21-13-7-8-14-23(21)38-28)30-27(34)22(17-39(35)16-18-10-4-3-5-11-18)29-26-19-12-6-9-15-24(19)40(36,37)32-26/h3-15,20,22H,2,16-17H2,1H3,(H,29,32)(H,30,34)/t20-,22-,39?/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-benzylsulfinyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-benzylsulfinyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide has a molecular weight of 578.67 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-benzylsulfinyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is sourced from PubChem (CID 135409648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).