methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate

C16H24N6O5 — CID 10523811

IUPACmethyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C16H24N6O5/c1-27-15(24)13(10-11-6-3-2-4-7-11)20-14(23)12(17)8-5-9-19-16(18)21-22(25)26/h2-4,6-7,12-13H,5,8-10,17H2,1H3,(H,20,23)(H3,18,19,21)/t12-,13+/m1/s1
InChIKeyKYHOHJBCGGKDLL-OLZOCXBDSA-N
MW380.41 g/mol
LogP-0.91
Rot. Bonds10

About methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate (PubChem CID 10523811) has the molecular formula C16H24N6O5 and a molecular weight of 380.41 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate
PubChem CID10523811
Molecular FormulaC16H24N6O5
Molecular Weight380.41 g/mol
Exact Mass380.18
IUPAC Namemethyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C16H24N6O5/c1-27-15(24)13(10-11-6-3-2-4-7-11)20-14(23)12(17)8-5-9-19-16(18)21-22(25)26/h2-4,6-7,12-13H,5,8-10,17H2,1H3,(H,20,23)(H3,18,19,21)/t12-,13+/m1/s1
InChIKeyKYHOHJBCGGKDLL-OLZOCXBDSA-N
XLogP-0.91
TPSA174.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
CID 10696087
methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate
CID 10814577
5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
CID 155886270
benzyl (3S)-3-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate;hydrochloride
CID 42605389
(2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 46230341
methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate
CID 117065895
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-hydroxypentanamide
CID 46230340
(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 10528199
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
methyl 5-(diaminomethylideneamino)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 139600682
methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 58658500
tert-butyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 169435301

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate (CID 10523811) is methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)CCC/N=C(\N)N[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate?
The InChIKey is KYHOHJBCGGKDLL-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H24N6O5/c1-27-15(24)13(10-11-6-3-2-4-7-11)20-14(23)12(17)8-5-9-19-16(18)21-22(25)26/h2-4,6-7,12-13H,5,8-10,17H2,1H3,(H,20,23)(H3,18,19,21)/t12-,13+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate has a molecular weight of 380.41 g/mol, XLogP of -0.91, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10523811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).