ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonyl-nitroamino]pentanoyl]-(2-methoxyethyl)amino]acetate

C25H36N6O10S — CID 86735166

IUPACethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonyl-nitroamino]pentanoyl]-(2-methoxyethyl)amino]acetate
SMILESCCOC(=O)CN(CCOC)C(=O)[C@H](CCCN=C(N)N)N([N+](=O)[O-])S(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1
InChIInChI=1S/C25H36N6O10S/c1-5-41-23(32)16-29(11-12-38-2)24(33)20(7-6-10-28-25(26)27)30(31(34)35)42(36,37)19-9-8-17-14-21(39-3)22(40-4)15-18(17)13-19/h8-9,13-15,20H,5-7,10-12,16H2,1-4H3,(H4,26,27,28)/t20-/m0/s1
InChIKeyRCZLZZNNLWOEFI-FQEVSTJZSA-N
MW612.66 g/mol
LogP0.50
Rot. Bonds17

About ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonyl-nitroamino]pentanoyl]-(2-methoxyethyl)amino]acetate

ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonyl-nitroamino]pentanoyl]-(2-methoxyethyl)amino]acetate (PubChem CID 86735166) has the molecular formula C25H36N6O10S and a molecular weight of 612.66 g/mol. Its IUPAC name is ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonyl-nitroamino]pentanoyl]-(2-methoxyethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonyl-nitroamino]pentanoyl]-(2-methoxyethyl)amino]acetate
PubChem CID86735166
Molecular FormulaC25H36N6O10S
Molecular Weight612.66 g/mol
Exact Mass612.22
IUPAC Nameethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonyl-nitroamino]pentanoyl]-(2-methoxyethyl)amino]acetate
SMILESCCOC(=O)CN(CCOC)C(=O)[C@H](CCCN=C(N)N)N([N+](=O)[O-])S(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1
InChIInChI=1S/C25H36N6O10S/c1-5-41-23(32)16-29(11-12-38-2)24(33)20(7-6-10-28-25(26)27)30(31(34)35)42(36,37)19-9-8-17-14-21(39-3)22(40-4)15-18(17)13-19/h8-9,13-15,20H,5-7,10-12,16H2,1-4H3,(H4,26,27,28)/t20-/m0/s1
InChIKeyRCZLZZNNLWOEFI-FQEVSTJZSA-N
XLogP0.50
TPSA219.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate;molecular nitrogen
CID 86735164
ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(4,6-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate
CID 86735469
[2-[cycloheptyl-(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]acetyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 57052909
2-[benzyl-[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]amino]acetic acid;molecular nitrogen
CID 86735377
benzyl 5-[(2-ethoxy-2-oxoethyl)-(3-methoxypropyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate
CID 10722028
ethyl 2-[2-aminobutanoyl(2-methoxyethyl)amino]acetate
CID 54871563
ethyl 2-(2,5-dimethoxy-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100531956
ethyl 2-(4-methoxy-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100531336
ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate
CID 100513871
ethyl 2-[(2,2-difluoroacetyl)-(2-methoxyethyl)amino]acetate
CID 103515014
(2S)-5-(diaminomethylideneamino)-2-(2,4,6-trimethoxy-N-methylanilino)pentanoic acid
CID 174906848
ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100527321

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonyl-nitroamino]pentanoyl]-(2-methoxyethyl)amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonyl-nitroamino]pentanoyl]-(2-methoxyethyl)amino]acetate (CID 86735166) is ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonyl-nitroamino]pentanoyl]-(2-methoxyethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonyl-nitroamino]pentanoyl]-(2-methoxyethyl)amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonyl-nitroamino]pentanoyl]-(2-methoxyethyl)amino]acetate is CCOC(=O)CN(CCOC)C(=O)[C@H](CCCN=C(N)N)N([N+](=O)[O-])S(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1.
What is the InChIKey of ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonyl-nitroamino]pentanoyl]-(2-methoxyethyl)amino]acetate?
The InChIKey is RCZLZZNNLWOEFI-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H36N6O10S/c1-5-41-23(32)16-29(11-12-38-2)24(33)20(7-6-10-28-25(26)27)30(31(34)35)42(36,37)19-9-8-17-14-21(39-3)22(40-4)15-18(17)13-19/h8-9,13-15,20H,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)sulfonyl-nitroamino]pentanoyl]-(2-methoxyethyl)amino]acetate?
ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonyl-nitroamino]pentanoyl]-(2-methoxyethyl)amino]acetate has a molecular weight of 612.66 g/mol, XLogP of 0.50, 17 rotatable bonds, 2 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)sulfonyl-nitroamino]pentanoyl]-(2-methoxyethyl)amino]acetate is sourced from PubChem (CID 86735166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).