methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride

C18H25ClN6O5S — CID 86735332

IUPACmethyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride
SMILESCOC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc2ccc(OC)cc2c1.Cl.N#N
InChIInChI=1S/C18H24N4O5S.ClH.N2/c1-26-14-7-5-12-6-8-15(11-13(12)10-14)28(24,25)22-16(17(23)27-2)4-3-9-21-18(19)20;;1-2/h5-8,10-11,16,22H,3-4,9H2,1-2H3,(H4,19,20,21);1H;/t16-;;/m0../s1
InChIKeyABUMSJKKRSRXBU-SQKCAUCHSA-N
MW472.96 g/mol
LogP1.17
Rot. Bonds9

About methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride

methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride (PubChem CID 86735332) has the molecular formula C18H25ClN6O5S and a molecular weight of 472.96 g/mol. Its IUPAC name is methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride
PubChem CID86735332
Molecular FormulaC18H25ClN6O5S
Molecular Weight472.96 g/mol
Exact Mass472.13
IUPAC Namemethyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride
SMILESCOC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc2ccc(OC)cc2c1.Cl.N#N
InChIInChI=1S/C18H24N4O5S.ClH.N2/c1-26-14-7-5-12-6-8-15(11-13(12)10-14)28(24,25)22-16(17(23)27-2)4-3-9-21-18(19)20;;1-2/h5-8,10-11,16,22H,3-4,9H2,1-2H3,(H4,19,20,21);1H;/t16-;;/m0../s1
InChIKeyABUMSJKKRSRXBU-SQKCAUCHSA-N
XLogP1.17
TPSA193.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.96
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(oxolan-2-ylmethyl)amino]acetic acid;molecular nitrogen
CID 86734950
2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine
CID 14232896
2-[benzyl-[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]amino]acetic acid;molecular nitrogen
CID 86735377
ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate;molecular nitrogen
CID 86735164
methyl 2-[(4-methoxyphenyl)sulfonylamino]-5-sulfanylpentanoate
CID 57142661
4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid
CID 66994465
amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate
CID 67562975
[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]-3-phenylpropanoyl]-methylazanium
CID 142225280
ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(4,6-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate
CID 86735469
methyl 3-amino-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 57153558
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate
CID 74225288
methyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate
CID 3702616

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride?
The IUPAC name of methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride (CID 86735332) is methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride.
What is the SMILES notation for methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride?
The canonical SMILES for methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride is COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc2ccc(OC)cc2c1.Cl.N#N.
What is the InChIKey of methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride?
The InChIKey is ABUMSJKKRSRXBU-SQKCAUCHSA-N. The full InChI is InChI=1S/C18H24N4O5S.ClH.N2/c1-26-14-7-5-12-6-8-15(11-13(12)10-14)28(24,25)22-16(17(23)27-2)4-3-9-21-18(19)20;;1-2/h5-8,10-11,16,22H,3-4,9H2,1-2H3,(H4,19,20,21);1H;/t16-;;/m0../s1.
What are the key properties of methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride?
methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride has a molecular weight of 472.96 g/mol, XLogP of 1.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride is sourced from PubChem (CID 86735332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).