(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

C18H27N5O5S — CID 46899741

IUPAC(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(N)=NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H27N5O5S/c19-18(20)21-10-4-8-14(16(24)23-11-5-9-15(23)17(25)26)22-29(27,28)12-13-6-2-1-3-7-13/h1-3,6-7,14-15,22H,4-5,8-12H2,(H,25,26)(H4,19,20,21)/t14-,15+/m1/s1
InChIKeyQVUCKBLCHBSJOW-CABCVRRESA-N
MW425.51 g/mol
LogP-0.40
Rot. Bonds10

About (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 46899741) has the molecular formula C18H27N5O5S and a molecular weight of 425.51 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID46899741
Molecular FormulaC18H27N5O5S
Molecular Weight425.51 g/mol
Exact Mass425.17
IUPAC Name(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(N)=NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H27N5O5S/c19-18(20)21-10-4-8-14(16(24)23-11-5-9-15(23)17(25)26)22-29(27,28)12-13-6-2-1-3-7-13/h1-3,6-7,14-15,22H,4-5,8-12H2,(H,25,26)(H4,19,20,21)/t14-,15+/m1/s1
InChIKeyQVUCKBLCHBSJOW-CABCVRRESA-N
XLogP-0.40
TPSA168.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18485411
(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 86700986
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 18245712
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18245950
1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18246344
(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 95048755
1-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 18491868
[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
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 22651319
(2S)-1-[2-(benzylsulfonylamino)-4-[methyl(oxan-4-yl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 130458938
(2S)-2-[[(2S)-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-dichloropropan-2-one
CID 87216305

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (CID 46899741) is (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid is NC(N)=NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QVUCKBLCHBSJOW-CABCVRRESA-N. The full InChI is InChI=1S/C18H27N5O5S/c19-18(20)21-10-4-8-14(16(24)23-11-5-9-15(23)17(25)26)22-29(27,28)12-13-6-2-1-3-7-13/h1-3,6-7,14-15,22H,4-5,8-12H2,(H,25,26)(H4,19,20,21)/t14-,15+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 425.51 g/mol, XLogP of -0.40, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 46899741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).