2-[benzyl-[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]amino]acetic acid;molecular nitrogen

C27H33N7O7S — CID 86735377

IUPAC2-[benzyl-[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]amino]acetic acid;molecular nitrogen
SMILESCOc1cc2ccc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)O)Cc3ccccc3)cc2cc1OC.N#N
InChIInChI=1S/C27H33N5O7S.N2/c1-38-23-14-19-10-11-21(13-20(19)15-24(23)39-2)40(36,37)31-22(9-6-12-30-27(28)29)26(35)32(17-25(33)34)16-18-7-4-3-5-8-18;1-2/h3-5,7-8,10-11,13-15,22,31H,6,9,12,16-17H2,1-2H3,(H,33,34)(H4,28,29,30);/t22-;/m0./s1
InChIKeyDVLIJOFTTWBDEN-FTBISJDPSA-N
MW599.67 g/mol
LogP1.70
Rot. Bonds14

About 2-[benzyl-[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]amino]acetic acid;molecular nitrogen

2-[benzyl-[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]amino]acetic acid;molecular nitrogen (PubChem CID 86735377) has the molecular formula C27H33N7O7S and a molecular weight of 599.67 g/mol. Its IUPAC name is 2-[benzyl-[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]amino]acetic acid;molecular nitrogen.

Molecular Properties

Compound Name2-[benzyl-[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]amino]acetic acid;molecular nitrogen
PubChem CID86735377
Molecular FormulaC27H33N7O7S
Molecular Weight599.67 g/mol
Exact Mass599.22
IUPAC Name2-[benzyl-[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]amino]acetic acid;molecular nitrogen
SMILESCOc1cc2ccc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)O)Cc3ccccc3)cc2cc1OC.N#N
InChIInChI=1S/C27H33N5O7S.N2/c1-38-23-14-19-10-11-21(13-20(19)15-24(23)39-2)40(36,37)31-22(9-6-12-30-27(28)29)26(35)32(17-25(33)34)16-18-7-4-3-5-8-18;1-2/h3-5,7-8,10-11,13-15,22,31H,6,9,12,16-17H2,1-2H3,(H,33,34)(H4,28,29,30);/t22-;/m0./s1
InChIKeyDVLIJOFTTWBDEN-FTBISJDPSA-N
XLogP1.70
TPSA234.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.67
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate;molecular nitrogen
CID 86735164
2-[[(2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(oxolan-2-ylmethyl)amino]acetic acid;molecular nitrogen
CID 86734950
methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride
CID 86735332
[(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
4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid
CID 66994465
(2S)-2-(benzenesulfonamido)-5-(diaminomethylideneamino)pentanamide
CID 40548649
2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine
CID 14232896
2-[benzyl-[(2S)-4-[(1-methanehydrazonoylpiperidin-4-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetic acid;hydrochloride
CID 67734236
amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate
CID 67562975
acetic acid;2-[[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(3-methoxyphenyl)methyl]amino]acetic acid
CID 67734231
[2-[cycloheptyl-(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]acetyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 57052909

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]amino]acetic acid;molecular nitrogen?
The IUPAC name of 2-[benzyl-[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]amino]acetic acid;molecular nitrogen (CID 86735377) is 2-[benzyl-[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]amino]acetic acid;molecular nitrogen.
What is the SMILES notation for 2-[benzyl-[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]amino]acetic acid;molecular nitrogen?
The canonical SMILES for 2-[benzyl-[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]amino]acetic acid;molecular nitrogen is COc1cc2ccc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)O)Cc3ccccc3)cc2cc1OC.N#N.
What is the InChIKey of 2-[benzyl-[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]amino]acetic acid;molecular nitrogen?
The InChIKey is DVLIJOFTTWBDEN-FTBISJDPSA-N. The full InChI is InChI=1S/C27H33N5O7S.N2/c1-38-23-14-19-10-11-21(13-20(19)15-24(23)39-2)40(36,37)31-22(9-6-12-30-27(28)29)26(35)32(17-25(33)34)16-18-7-4-3-5-8-18;1-2/h3-5,7-8,10-11,13-15,22,31H,6,9,12,16-17H2,1-2H3,(H,33,34)(H4,28,29,30);/t22-;/m0./s1.
What are the key properties of 2-[benzyl-[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]amino]acetic acid;molecular nitrogen?
2-[benzyl-[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]amino]acetic acid;molecular nitrogen has a molecular weight of 599.67 g/mol, XLogP of 1.70, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]amino]acetic acid;molecular nitrogen is sourced from PubChem (CID 86735377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).