N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride

C13H22ClN5O3 — CID 2724353

IUPACN-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
SMILESCl.NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1.O
InChIInChI=1S/C13H19N5O2.ClH.H2O/c14-11(19)10(7-4-8-17-13(15)16)18-12(20)9-5-2-1-3-6-9;;/h1-3,5-6,10H,4,7-8H2,(H2,14,19)(H,18,20)(H4,15,16,17);1H;1H2/t10-;;/m0../s1
InChIKeyLQNWMEVQAWUIHX-XRIOVQLTSA-N
MW331.80 g/mol
LogP-1.08
Rot. Bonds7

About N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride

N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride (PubChem CID 2724353) has the molecular formula C13H22ClN5O3 and a molecular weight of 331.80 g/mol. Its IUPAC name is N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
PubChem CID2724353
Molecular FormulaC13H22ClN5O3
Molecular Weight331.80 g/mol
Exact Mass331.14
IUPAC NameN-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
SMILESCl.NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1.O
InChIInChI=1S/C13H19N5O2.ClH.H2O/c14-11(19)10(7-4-8-17-13(15)16)18-12(20)9-5-2-1-3-6-9;;/h1-3,5-6,10H,4,7-8H2,(H2,14,19)(H,18,20)(H4,15,16,17);1H;1H2/t10-;;/m0../s1
InChIKeyLQNWMEVQAWUIHX-XRIOVQLTSA-N
XLogP-1.08
TPSA168.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
N-[(2S)-1-amino-5-[[amino-(chloroamino)methylidene]amino]-1-oxopentan-2-yl]benzamide
CID 71716214
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
CID 67030984
N-[(2S)-1-amino-6-[(1-amino-2-chloroethylidene)amino]-1-oxohexan-2-yl]benzamide
CID 166634442
[(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid
CID 134142089
(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline
CID 66595285
5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 18357243
N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 10643949
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyridine-4-carboxamide
CID 71452596
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide
CID 10278297
N-[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]naphthalene-1-carboxamide
CID 67153684

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride?
The IUPAC name of N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride (CID 2724353) is N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride.
What is the SMILES notation for N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride?
The canonical SMILES for N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride is Cl.NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1.O.
What is the InChIKey of N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride?
The InChIKey is LQNWMEVQAWUIHX-XRIOVQLTSA-N. The full InChI is InChI=1S/C13H19N5O2.ClH.H2O/c14-11(19)10(7-4-8-17-13(15)16)18-12(20)9-5-2-1-3-6-9;;/h1-3,5-6,10H,4,7-8H2,(H2,14,19)(H,18,20)(H4,15,16,17);1H;1H2/t10-;;/m0../s1.
What are the key properties of N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride?
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride has a molecular weight of 331.80 g/mol, XLogP of -1.08, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride is sourced from PubChem (CID 2724353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).