(2S)-5-(diaminomethylideneamino)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoic acid

C18H25N7O3 — CID 90826145

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccc(CNCc2ncc[nH]2)cc1)C(=O)O
InChIInChI=1S/C18H25N7O3/c19-18(20)24-7-1-2-14(17(27)28)25-16(26)13-5-3-12(4-6-13)10-21-11-15-22-8-9-23-15/h3-6,8-9,14,21H,1-2,7,10-11H2,(H,22,23)(H,25,26)(H,27,28)(H4,19,20,24)/t14-/m0/s1
InChIKeyCZFURIAPTZSCRR-AWEZNQCLSA-N
MW387.44 g/mol
LogP-0.06
Rot. Bonds11

About (2S)-5-(diaminomethylideneamino)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoic acid (PubChem CID 90826145) has the molecular formula C18H25N7O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoic acid
PubChem CID90826145
Molecular FormulaC18H25N7O3
Molecular Weight387.44 g/mol
Exact Mass387.20
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccc(CNCc2ncc[nH]2)cc1)C(=O)O
InChIInChI=1S/C18H25N7O3/c19-18(20)24-7-1-2-14(17(27)28)25-16(26)13-5-3-12(4-6-13)10-21-11-15-22-8-9-23-15/h3-6,8-9,14,21H,1-2,7,10-11H2,(H,22,23)(H,25,26)(H,27,28)(H4,19,20,24)/t14-/m0/s1
InChIKeyCZFURIAPTZSCRR-AWEZNQCLSA-N
XLogP-0.06
TPSA171.51 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 5-0.06
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

N-ethyl-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide
CID 119111097
(2S)-5-(diaminomethylideneamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]pentanoic acid
CID 118387730
2-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid;2-prop-2-enyl-1H-imidazole
CID 175213637
N-[(2S)-5-(dibutylamino)-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide
CID 10282421
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
CID 2724353
4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-(pentan-3-ylamino)pentan-2-yl]benzamide
CID 10144555
N-carbamoyl-5-[1-[[(2S)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoyl]amino]ethyl]naphthalene-1-carboxamide
CID 90775878
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline
CID 66595285
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
3-(1H-imidazol-2-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 57004426
(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
CID 67030984

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoic acid (CID 90826145) is (2S)-5-(diaminomethylideneamino)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1ccc(CNCc2ncc[nH]2)cc1)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoic acid?
The InChIKey is CZFURIAPTZSCRR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N7O3/c19-18(20)24-7-1-2-14(17(27)28)25-16(26)13-5-3-12(4-6-13)10-21-11-15-22-8-9-23-15/h3-6,8-9,14,21H,1-2,7,10-11H2,(H,22,23)(H,25,26)(H,27,28)(H4,19,20,24)/t14-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoic acid has a molecular weight of 387.44 g/mol, XLogP of -0.06, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 90826145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).