N-[(2S)-1-amino-5-[[amino-(chloroamino)methylidene]amino]-1-oxopentan-2-yl]benzamide

C13H18ClN5O2 — CID 71716214

IUPACN-[(2S)-1-amino-5-[[amino-(chloroamino)methylidene]amino]-1-oxopentan-2-yl]benzamide
SMILESNC(=O)[C@H](CCC/N=C(\N)NCl)NC(=O)c1ccccc1
InChIInChI=1S/C13H18ClN5O2/c14-19-13(16)17-8-4-7-10(11(15)20)18-12(21)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,15,20)(H,18,21)(H3,16,17,19)/t10-/m0/s1
InChIKeyNCJCMRTVORBYQO-JTQLQIEISA-N
MW311.77 g/mol
LogP0.11
Rot. Bonds7

About N-[(2S)-1-amino-5-[[amino-(chloroamino)methylidene]amino]-1-oxopentan-2-yl]benzamide

N-[(2S)-1-amino-5-[[amino-(chloroamino)methylidene]amino]-1-oxopentan-2-yl]benzamide (PubChem CID 71716214) has the molecular formula C13H18ClN5O2 and a molecular weight of 311.77 g/mol. Its IUPAC name is N-[(2S)-1-amino-5-[[amino-(chloroamino)methylidene]amino]-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-5-[[amino-(chloroamino)methylidene]amino]-1-oxopentan-2-yl]benzamide
PubChem CID71716214
Molecular FormulaC13H18ClN5O2
Molecular Weight311.77 g/mol
Exact Mass311.11
IUPAC NameN-[(2S)-1-amino-5-[[amino-(chloroamino)methylidene]amino]-1-oxopentan-2-yl]benzamide
SMILESNC(=O)[C@H](CCC/N=C(\N)NCl)NC(=O)c1ccccc1
InChIInChI=1S/C13H18ClN5O2/c14-19-13(16)17-8-4-7-10(11(15)20)18-12(21)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,15,20)(H,18,21)(H3,16,17,19)/t10-/m0/s1
InChIKeyNCJCMRTVORBYQO-JTQLQIEISA-N
XLogP0.11
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 50.11
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'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
CID 2724353
N-[(2S)-1-amino-6-[(1-amino-2-chloroethylidene)amino]-1-oxohexan-2-yl]benzamide
CID 166634442
N-[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]benzamide
CID 121216577
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
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-[1-amino-5-[[(E)-1-amino-2-chloroethenyl]amino]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 154703255
N-[(2S)-1-amino-5-[[(E)-1-amino-2-chloroethenyl]amino]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 154706012
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide
CID 10278297
N-[1-amino-6-(benzenesulfonyl)-1-oxohexan-2-yl]benzamide
CID 70019861
N-[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]naphthalene-1-carboxamide
CID 67153684
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-5-[[amino-(chloroamino)methylidene]amino]-1-oxopentan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-amino-5-[[amino-(chloroamino)methylidene]amino]-1-oxopentan-2-yl]benzamide (CID 71716214) is N-[(2S)-1-amino-5-[[amino-(chloroamino)methylidene]amino]-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-5-[[amino-(chloroamino)methylidene]amino]-1-oxopentan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-5-[[amino-(chloroamino)methylidene]amino]-1-oxopentan-2-yl]benzamide is NC(=O)[C@H](CCC/N=C(\N)NCl)NC(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-amino-5-[[amino-(chloroamino)methylidene]amino]-1-oxopentan-2-yl]benzamide?
The InChIKey is NCJCMRTVORBYQO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18ClN5O2/c14-19-13(16)17-8-4-7-10(11(15)20)18-12(21)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,15,20)(H,18,21)(H3,16,17,19)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-amino-5-[[amino-(chloroamino)methylidene]amino]-1-oxopentan-2-yl]benzamide?
N-[(2S)-1-amino-5-[[amino-(chloroamino)methylidene]amino]-1-oxopentan-2-yl]benzamide has a molecular weight of 311.77 g/mol, XLogP of 0.11, 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-[[amino-(chloroamino)methylidene]amino]-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 71716214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).