2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

C18H28N6O4 — CID 4556905

IUPAC2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C18H28N6O4/c1-11(23-16(26)13(19)10-12-6-3-2-4-7-12)15(25)24-14(17(27)28)8-5-9-22-18(20)21/h2-4,6-7,11,13-14H,5,8-10,19H2,1H3,(H,23,26)(H,24,25)(H,27,28)(H4,20,21,22)
InChIKeyJVTMTFMMMHAPCR-UHFFFAOYSA-N
MW392.46 g/mol
LogP-1.32
Rot. Bonds11

About 2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 4556905) has the molecular formula C18H28N6O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID4556905
Molecular FormulaC18H28N6O4
Molecular Weight392.46 g/mol
Exact Mass392.22
IUPAC Name2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C18H28N6O4/c1-11(23-16(26)13(19)10-12-6-3-2-4-7-12)15(25)24-14(17(27)28)8-5-9-22-18(20)21/h2-4,6-7,11,13-14H,5,8-10,19H2,1H3,(H,23,26)(H,24,25)(H,27,28)(H4,20,21,22)
InChIKeyJVTMTFMMMHAPCR-UHFFFAOYSA-N
XLogP-1.32
TPSA185.92 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 5-1.32
H-Bond Donors ≤ 56
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

2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18240779
2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 18742303
5-(diaminomethylideneamino)-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]pentanoic acid
CID 22657266
2-[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 18237739
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175739481
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18232615
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 19953983
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175734852
2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18240613
(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 175859996
2-[[6-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18240752
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10205893

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of 2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 4556905) is 2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for 2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for 2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid is CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)O.
What is the InChIKey of 2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is JVTMTFMMMHAPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4/c1-11(23-16(26)13(19)10-12-6-3-2-4-7-12)15(25)24-14(17(27)28)8-5-9-22-18(20)21/h2-4,6-7,11,13-14H,5,8-10,19H2,1H3,(H,23,26)(H,24,25)(H,27,28)(H4,20,21,22).
What are the key properties of 2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 392.46 g/mol, XLogP of -1.32, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 4556905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).