(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline

C19H24N6O5 — CID 66595285

IUPAC(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccccc1)C(=O)O.Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N4O3.C6H6N2O2/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9;7-5-1-3-6(4-2-5)8(9)10/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16);1-4H,7H2/t10-;/m0./s1
InChIKeySYMMRXYGBPWHAB-PPHPATTJSA-N
MW416.44 g/mol
LogP1.10
Rot. Bonds8

About (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline

(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline (PubChem CID 66595285) has the molecular formula C19H24N6O5 and a molecular weight of 416.44 g/mol. Its IUPAC name is (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline.

Molecular Properties

Compound Name(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline
PubChem CID66595285
Molecular FormulaC19H24N6O5
Molecular Weight416.44 g/mol
Exact Mass416.18
IUPAC Name(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccccc1)C(=O)O.Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N4O3.C6H6N2O2/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9;7-5-1-3-6(4-2-5)8(9)10/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16);1-4H,7H2/t10-;/m0./s1
InChIKeySYMMRXYGBPWHAB-PPHPATTJSA-N
XLogP1.10
TPSA199.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
CID 2724353
(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 15157519
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
CID 67030984
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 81085680
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-4-nitrobenzamide
CID 45481981
5-(diaminomethylideneamino)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid;4-nitroaniline
CID 175418530
[(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid
CID 134142089
(2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 129360490
N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 10643949
(2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid
CID 13036937

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline?
The IUPAC name of (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline (CID 66595285) is (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline.
What is the SMILES notation for (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline?
The canonical SMILES for (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline is NC(N)=NCCC[C@H](NC(=O)c1ccccc1)C(=O)O.Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline?
The InChIKey is SYMMRXYGBPWHAB-PPHPATTJSA-N. The full InChI is InChI=1S/C13H18N4O3.C6H6N2O2/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9;7-5-1-3-6(4-2-5)8(9)10/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16);1-4H,7H2/t10-;/m0./s1.
What are the key properties of (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline?
(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline has a molecular weight of 416.44 g/mol, XLogP of 1.10, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline is sourced from PubChem (CID 66595285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).