ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate;molecular nitrogen

C25H37N7O8S — CID 86735164

IUPACethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate;molecular nitrogen
SMILESCCOC(=O)CN(CCOC)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1.N#N
InChIInChI=1S/C25H37N5O8S.N2/c1-5-38-23(31)16-30(11-12-35-2)24(32)20(7-6-10-28-25(26)27)29-39(33,34)19-9-8-17-14-21(36-3)22(37-4)15-18(17)13-19;1-2/h8-9,13-15,20,29H,5-7,10-12,16H2,1-4H3,(H4,26,27,28);/t20-;/m0./s1
InChIKeyUYCPJUVOFVPCND-BDQAORGHSA-N
MW595.68 g/mol
LogP0.63
Rot. Bonds16

About ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate;molecular nitrogen

ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate;molecular nitrogen (PubChem CID 86735164) has the molecular formula C25H37N7O8S and a molecular weight of 595.68 g/mol. Its IUPAC name is ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate;molecular nitrogen.

Molecular Properties

Compound Nameethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate;molecular nitrogen
PubChem CID86735164
Molecular FormulaC25H37N7O8S
Molecular Weight595.68 g/mol
Exact Mass595.24
IUPAC Nameethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate;molecular nitrogen
SMILESCCOC(=O)CN(CCOC)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1.N#N
InChIInChI=1S/C25H37N5O8S.N2/c1-5-38-23(31)16-30(11-12-35-2)24(32)20(7-6-10-28-25(26)27)29-39(33,34)19-9-8-17-14-21(36-3)22(37-4)15-18(17)13-19;1-2/h8-9,13-15,20,29H,5-7,10-12,16H2,1-4H3,(H4,26,27,28);/t20-;/m0./s1
InChIKeyUYCPJUVOFVPCND-BDQAORGHSA-N
XLogP0.63
TPSA232.45 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[(4,6-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate
CID 86735469
ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonyl-nitroamino]pentanoyl]-(2-methoxyethyl)amino]acetate
CID 86735166
2-[benzyl-[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]amino]acetic acid;molecular nitrogen
CID 86735377
methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride
CID 86735332
2-[[(2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(oxolan-2-ylmethyl)amino]acetic acid;molecular nitrogen
CID 86734950
(3S)-4-[(2-ethoxy-2-oxoethyl)-pentylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
CID 54159959
diethyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]pentanedioate
CID 6735010
[2-[cycloheptyl-(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]acetyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 57052909
(2R)-5-(diaminomethylideneamino)-2-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]sulfonylamino]-N-hydroxypentanamide
CID 10173993
2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine
CID 14232896
(3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
CID 10002339
(2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanamide
CID 18645124

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate;molecular nitrogen?
The IUPAC name of ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate;molecular nitrogen (CID 86735164) is ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate;molecular nitrogen.
What is the SMILES notation for ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate;molecular nitrogen?
The canonical SMILES for ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate;molecular nitrogen is CCOC(=O)CN(CCOC)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1.N#N.
What is the InChIKey of ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate;molecular nitrogen?
The InChIKey is UYCPJUVOFVPCND-BDQAORGHSA-N. The full InChI is InChI=1S/C25H37N5O8S.N2/c1-5-38-23(31)16-30(11-12-35-2)24(32)20(7-6-10-28-25(26)27)29-39(33,34)19-9-8-17-14-21(36-3)22(37-4)15-18(17)13-19;1-2/h8-9,13-15,20,29H,5-7,10-12,16H2,1-4H3,(H4,26,27,28);/t20-;/m0./s1.
What are the key properties of ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate;molecular nitrogen?
ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate;molecular nitrogen has a molecular weight of 595.68 g/mol, XLogP of 0.63, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate;molecular nitrogen is sourced from PubChem (CID 86735164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).