(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride

C25H36ClN7O6S — CID 22854920

IUPAC(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1noc(C)c1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N.Cl
InChIInChI=1S/C25H35N7O6S.ClH/c1-16-22(17(2)38-30-16)39(36,37)31-20(14-18-8-4-3-5-9-18)24(35)32-13-7-11-21(32)23(34)29-19(15-33)10-6-12-28-25(26)27;/h3-5,8-9,15,19-21,31H,6-7,10-14H2,1-2H3,(H,29,34)(H4,26,27,28);1H/t19-,20+,21-;/m0./s1
InChIKeyGEDCCRRCGDMZFG-NFQNBQCWSA-N
MW598.13 g/mol
LogP0.33
Rot. Bonds13

About (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride

(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 22854920) has the molecular formula C25H36ClN7O6S and a molecular weight of 598.13 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID22854920
Molecular FormulaC25H36ClN7O6S
Molecular Weight598.13 g/mol
Exact Mass597.21
IUPAC Name(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1noc(C)c1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N.Cl
InChIInChI=1S/C25H35N7O6S.ClH/c1-16-22(17(2)38-30-16)39(36,37)31-20(14-18-8-4-3-5-9-18)24(35)32-13-7-11-21(32)23(34)29-19(15-33)10-6-12-28-25(26)27;/h3-5,8-9,15,19-21,31H,6-7,10-14H2,1-2H3,(H,29,34)(H4,26,27,28);1H/t19-,20+,21-;/m0./s1
InChIKeyGEDCCRRCGDMZFG-NFQNBQCWSA-N
XLogP0.33
TPSA203.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.13
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-oxopentan-2-yl]-1-[(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 22854916
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
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid
CID 22823898
[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 135315657
[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-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18246344
(2S)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide
CID 5288787
3,5-dimethyl-N-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-1,2-oxazole-4-sulfonamide
CID 110347343
(2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 174419884
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 134826542
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide
CID 162816481
(2S)-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11456681

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride (CID 22854920) is (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride is Cc1noc(C)c1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N.Cl.
What is the InChIKey of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is GEDCCRRCGDMZFG-NFQNBQCWSA-N. The full InChI is InChI=1S/C25H35N7O6S.ClH/c1-16-22(17(2)38-30-16)39(36,37)31-20(14-18-8-4-3-5-9-18)24(35)32-13-7-11-21(32)23(34)29-19(15-33)10-6-12-28-25(26)27;/h3-5,8-9,15,19-21,31H,6-7,10-14H2,1-2H3,(H,29,34)(H4,26,27,28);1H/t19-,20+,21-;/m0./s1.
What are the key properties of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 598.13 g/mol, XLogP of 0.33, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 22854920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).