(2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid

C22H28FN5O5S — CID 124527713

IUPAC(2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)O)cc1
InChIInChI=1S/C22H28FN5O5S/c1-14-4-10-17(11-5-14)34(32,33)28-19(13-15-6-8-16(23)9-7-15)20(29)27-18(21(30)31)3-2-12-26-22(24)25/h4-11,18-19,28H,2-3,12-13H2,1H3,(H,27,29)(H,30,31)(H4,24,25,26)/t18-,19-/m1/s1
InChIKeyRFEIWKLDHRXHFJ-RTBURBONSA-N
MW493.56 g/mol
LogP0.65
Rot. Bonds12

About (2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid

(2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid (PubChem CID 124527713) has the molecular formula C22H28FN5O5S and a molecular weight of 493.56 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid
PubChem CID124527713
Molecular FormulaC22H28FN5O5S
Molecular Weight493.56 g/mol
Exact Mass493.18
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)O)cc1
InChIInChI=1S/C22H28FN5O5S/c1-14-4-10-17(11-5-14)34(32,33)28-19(13-15-6-8-16(23)9-7-15)20(29)27-18(21(30)31)3-2-12-26-22(24)25/h4-11,18-19,28H,2-3,12-13H2,1H3,(H,27,29)(H,30,31)(H4,24,25,26)/t18-,19-/m1/s1
InChIKeyRFEIWKLDHRXHFJ-RTBURBONSA-N
XLogP0.65
TPSA176.97 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 50.65
H-Bond Donors ≤ 55
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

N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 142225285
(2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-fluorophenyl)sulfonylamino]pentanamide
CID 10277363
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate
CID 131665058
3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid
CID 134540571
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 10359590
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-chlorophenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanamide
CID 142225262
methyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate
CID 3702616
2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid
CID 110496366
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
CID 56955273
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]-3-phenylpropanoyl]-methylazanium
CID 142225280

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid (CID 124527713) is (2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid is Cc1ccc(S(=O)(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)O)cc1.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid?
The InChIKey is RFEIWKLDHRXHFJ-RTBURBONSA-N. The full InChI is InChI=1S/C22H28FN5O5S/c1-14-4-10-17(11-5-14)34(32,33)28-19(13-15-6-8-16(23)9-7-15)20(29)27-18(21(30)31)3-2-12-26-22(24)25/h4-11,18-19,28H,2-3,12-13H2,1H3,(H,27,29)(H,30,31)(H4,24,25,26)/t18-,19-/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid?
(2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid has a molecular weight of 493.56 g/mol, XLogP of 0.65, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 124527713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).