(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C28H37N7O2S — CID 11376076

IUPAC(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)Cc1nc2ccccc2s1
InChIInChI=1S/C28H37N7O2S/c1-31-22(17-19-9-3-2-4-10-19)27(37)35-16-8-13-23(35)26(36)33-20(11-7-15-32-28(29)30)18-25-34-21-12-5-6-14-24(21)38-25/h2-6,9-10,12,14,20,22-23,31H,7-8,11,13,15-18H2,1H3,(H,33,36)(H4,29,30,32)/t20-,22-,23+/m1/s1
InChIKeyWQCJFMKHZOFRAR-MZYLBHOOSA-N
MW535.72 g/mol
LogP2.20
Rot. Bonds12

About (2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 11376076) has the molecular formula C28H37N7O2S and a molecular weight of 535.72 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID11376076
Molecular FormulaC28H37N7O2S
Molecular Weight535.72 g/mol
Exact Mass535.27
IUPAC Name(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)Cc1nc2ccccc2s1
InChIInChI=1S/C28H37N7O2S/c1-31-22(17-19-9-3-2-4-10-19)27(37)35-16-8-13-23(35)26(36)33-20(11-7-15-32-28(29)30)18-25-34-21-12-5-6-14-24(21)38-25/h2-6,9-10,12,14,20,22-23,31H,7-8,11,13,15-18H2,1H3,(H,33,36)(H4,29,30,32)/t20-,22-,23+/m1/s1
InChIKeyWQCJFMKHZOFRAR-MZYLBHOOSA-N
XLogP2.20
TPSA138.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.72
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-hydroxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11169044
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide
CID 11250715
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646582
1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18246344
[1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 135315656
[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 135315657
(2S)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide
CID 5288787
2-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18246087
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 134826542
tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 6917805
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 20707867
(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 118720337

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 11376076) is (2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)Cc1nc2ccccc2s1.
What is the InChIKey of (2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is WQCJFMKHZOFRAR-MZYLBHOOSA-N. The full InChI is InChI=1S/C28H37N7O2S/c1-31-22(17-19-9-3-2-4-10-19)27(37)35-16-8-13-23(35)26(36)33-20(11-7-15-32-28(29)30)18-25-34-21-12-5-6-14-24(21)38-25/h2-6,9-10,12,14,20,22-23,31H,7-8,11,13,15-18H2,1H3,(H,33,36)(H4,29,30,32)/t20-,22-,23+/m1/s1.
What are the key properties of (2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 535.72 g/mol, XLogP of 2.20, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11376076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).