(2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid

C17H25N5O4 — CID 18658347

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CNC(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25N5O4/c18-17(19)20-10-4-7-13(16(25)26)22-15(24)11-21-14(23)9-8-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t13-/m0/s1
InChIKeyVCCSDDQCGFWRPM-ZDUSSCGKSA-N
MW363.42 g/mol
LogP-0.64
Rot. Bonds11

About (2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid (PubChem CID 18658347) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid
PubChem CID18658347
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CNC(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25N5O4/c18-17(19)20-10-4-7-13(16(25)26)22-15(24)11-21-14(23)9-8-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t13-/m0/s1
InChIKeyVCCSDDQCGFWRPM-ZDUSSCGKSA-N
XLogP-0.64
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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'}

Analyze (2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144
(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride
CID 52993950
(2S)-2-[[2-[[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10437320
(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175721919
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoic acid
CID 175724299
(2S)-6-amino-2-[[(2S)-2-[[2-(4-aminobutanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 175915995
2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 5057429
(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175724367
4-amino-5-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265265
5-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18243560
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18307591
(2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid
CID 13036937

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid (CID 18658347) is (2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)CNC(=O)CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid?
The InChIKey is VCCSDDQCGFWRPM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N5O4/c18-17(19)20-10-4-7-13(16(25)26)22-15(24)11-21-14(23)9-8-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t13-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid has a molecular weight of 363.42 g/mol, XLogP of -0.64, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid is sourced from PubChem (CID 18658347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).