2-[(2S)-2-acetamidopropanoyl]-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxamide

C26H29N5O4S — CID 70097217

IUPAC2-[(2S)-2-acetamidopropanoyl]-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxamide
SMILESCC(=O)N[C@@H](C)C(=O)C1CCCN1C(=O)NC(C(=O)c1nc2ccccc2s1)c1ccc(CN)cc1
InChIInChI=1S/C26H29N5O4S/c1-15(28-16(2)32)23(33)20-7-5-13-31(20)26(35)30-22(18-11-9-17(14-27)10-12-18)24(34)25-29-19-6-3-4-8-21(19)36-25/h3-4,6,8-12,15,20,22H,5,7,13-14,27H2,1-2H3,(H,28,32)(H,30,35)/t15-,20?,22?/m0/s1
InChIKeyMVXIXJWNOFTGBK-QGDMRXHLSA-N
MW507.62 g/mol
LogP2.95
Rot. Bonds8

About 2-[(2S)-2-acetamidopropanoyl]-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxamide

2-[(2S)-2-acetamidopropanoyl]-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxamide (PubChem CID 70097217) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 2-[(2S)-2-acetamidopropanoyl]-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-[(2S)-2-acetamidopropanoyl]-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxamide
PubChem CID70097217
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC Name2-[(2S)-2-acetamidopropanoyl]-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxamide
SMILESCC(=O)N[C@@H](C)C(=O)C1CCCN1C(=O)NC(C(=O)c1nc2ccccc2s1)c1ccc(CN)cc1
InChIInChI=1S/C26H29N5O4S/c1-15(28-16(2)32)23(33)20-7-5-13-31(20)26(35)30-22(18-11-9-17(14-27)10-12-18)24(34)25-29-19-6-3-4-8-21(19)36-25/h3-4,6,8-12,15,20,22H,5,7,13-14,27H2,1-2H3,(H,28,32)(H,30,35)/t15-,20?,22?/m0/s1
InChIKeyMVXIXJWNOFTGBK-QGDMRXHLSA-N
XLogP2.95
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-3-methylbenzamide
CID 70094363
N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid
CID 70095229
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 70044265
N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 70095685
N-[1-[4-(aminomethyl)phenyl]-2-[6-(benzylsulfonylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]acetamide
CID 70097160
N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 70124968
N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 70096877
ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate
CID 122143740
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 20707867
(2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646614
(2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one
CID 10331599
N-[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 78775818

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-acetamidopropanoyl]-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-[(2S)-2-acetamidopropanoyl]-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxamide (CID 70097217) is 2-[(2S)-2-acetamidopropanoyl]-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-[(2S)-2-acetamidopropanoyl]-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-[(2S)-2-acetamidopropanoyl]-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxamide is CC(=O)N[C@@H](C)C(=O)C1CCCN1C(=O)NC(C(=O)c1nc2ccccc2s1)c1ccc(CN)cc1.
What is the InChIKey of 2-[(2S)-2-acetamidopropanoyl]-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxamide?
The InChIKey is MVXIXJWNOFTGBK-QGDMRXHLSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-15(28-16(2)32)23(33)20-7-5-13-31(20)26(35)30-22(18-11-9-17(14-27)10-12-18)24(34)25-29-19-6-3-4-8-21(19)36-25/h3-4,6,8-12,15,20,22H,5,7,13-14,27H2,1-2H3,(H,28,32)(H,30,35)/t15-,20?,22?/m0/s1.
What are the key properties of 2-[(2S)-2-acetamidopropanoyl]-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxamide?
2-[(2S)-2-acetamidopropanoyl]-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxamide has a molecular weight of 507.62 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-acetamidopropanoyl]-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 70097217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).