2-[[(2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(oxolan-2-ylmethyl)amino]acetic acid;molecular nitrogen

C24H33N7O7S — CID 86734950

IUPAC2-[[(2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(oxolan-2-ylmethyl)amino]acetic acid;molecular nitrogen
SMILESCOc1ccc2ccc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)O)CC3CCCO3)cc2c1.N#N
InChIInChI=1S/C24H33N5O7S.N2/c1-35-18-8-6-16-7-9-20(13-17(16)12-18)37(33,34)28-21(5-2-10-27-24(25)26)23(32)29(15-22(30)31)14-19-4-3-11-36-19;1-2/h6-9,12-13,19,21,28H,2-5,10-11,14-15H2,1H3,(H,30,31)(H4,25,26,27);/t19?,21-;/m0./s1
InChIKeyLIMHXVYPDQDEDP-ANQAEFHNSA-N
MW563.64 g/mol
LogP0.67
Rot. Bonds13

About 2-[[(2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(oxolan-2-ylmethyl)amino]acetic acid;molecular nitrogen

2-[[(2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(oxolan-2-ylmethyl)amino]acetic acid;molecular nitrogen (PubChem CID 86734950) has the molecular formula C24H33N7O7S and a molecular weight of 563.64 g/mol. Its IUPAC name is 2-[[(2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(oxolan-2-ylmethyl)amino]acetic acid;molecular nitrogen.

Molecular Properties

Compound Name2-[[(2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(oxolan-2-ylmethyl)amino]acetic acid;molecular nitrogen
PubChem CID86734950
Molecular FormulaC24H33N7O7S
Molecular Weight563.64 g/mol
Exact Mass563.22
IUPAC Name2-[[(2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(oxolan-2-ylmethyl)amino]acetic acid;molecular nitrogen
SMILESCOc1ccc2ccc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)O)CC3CCCO3)cc2c1.N#N
InChIInChI=1S/C24H33N5O7S.N2/c1-35-18-8-6-16-7-9-20(13-17(16)12-18)37(33,34)28-21(5-2-10-27-24(25)26)23(32)29(15-22(30)31)14-19-4-3-11-36-19;1-2/h6-9,12-13,19,21,28H,2-5,10-11,14-15H2,1H3,(H,30,31)(H4,25,26,27);/t19?,21-;/m0./s1
InChIKeyLIMHXVYPDQDEDP-ANQAEFHNSA-N
XLogP0.67
TPSA234.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.64
LogP ≤ 50.67
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

methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride
CID 86735332
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
2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine
CID 14232896
4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid
CID 66994465
(2S)-5-(diaminomethylideneamino)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)pentanoic acid
CID 141340289
[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]-3-phenylpropanoyl]-methylazanium
CID 142225280
(2R)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2-(6-methoxynaphthalen-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 97007244
(2R)-2-[(4-methoxyphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 7453365
4-methoxy-N,N-bis[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94815353
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
3-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154192

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(oxolan-2-ylmethyl)amino]acetic acid;molecular nitrogen?
The IUPAC name of 2-[[(2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(oxolan-2-ylmethyl)amino]acetic acid;molecular nitrogen (CID 86734950) is 2-[[(2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(oxolan-2-ylmethyl)amino]acetic acid;molecular nitrogen.
What is the SMILES notation for 2-[[(2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(oxolan-2-ylmethyl)amino]acetic acid;molecular nitrogen?
The canonical SMILES for 2-[[(2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(oxolan-2-ylmethyl)amino]acetic acid;molecular nitrogen is COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)O)CC3CCCO3)cc2c1.N#N.
What is the InChIKey of 2-[[(2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(oxolan-2-ylmethyl)amino]acetic acid;molecular nitrogen?
The InChIKey is LIMHXVYPDQDEDP-ANQAEFHNSA-N. The full InChI is InChI=1S/C24H33N5O7S.N2/c1-35-18-8-6-16-7-9-20(13-17(16)12-18)37(33,34)28-21(5-2-10-27-24(25)26)23(32)29(15-22(30)31)14-19-4-3-11-36-19;1-2/h6-9,12-13,19,21,28H,2-5,10-11,14-15H2,1H3,(H,30,31)(H4,25,26,27);/t19?,21-;/m0./s1.
What are the key properties of 2-[[(2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(oxolan-2-ylmethyl)amino]acetic acid;molecular nitrogen?
2-[[(2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(oxolan-2-ylmethyl)amino]acetic acid;molecular nitrogen has a molecular weight of 563.64 g/mol, XLogP of 0.67, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(oxolan-2-ylmethyl)amino]acetic acid;molecular nitrogen is sourced from PubChem (CID 86734950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).