[(2R,3S)-3-methyloct-7-en-2-yl] 2-[[2-(diaminomethylideneamino)-4-nitrophenyl]sulfonyl-(trideuteriomethyl)amino]acetate

C19H29N5O6S — CID 142602232

IUPAC[(2R,3S)-3-methyloct-7-en-2-yl] 2-[[2-(diaminomethylideneamino)-4-nitrophenyl]sulfonyl-(trideuteriomethyl)amino]acetate
SMILES[2H]C([2H])([2H])N(CC(=O)O[C@H](C)[C@@H](C)CCCC=C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1N=C(N)N
InChIInChI=1S/C19H29N5O6S/c1-5-6-7-8-13(2)14(3)30-18(25)12-23(4)31(28,29)17-10-9-15(24(26)27)11-16(17)22-19(20)21/h5,9-11,13-14H,1,6-8,12H2,2-4H3,(H4,20,21,22)/t13-,14+/m0/s1/i4D3
InChIKeyNCYABEVRSXDONX-CHOGLPGPSA-N
MW458.56 g/mol
LogP2.04
Rot. Bonds13

About [(2R,3S)-3-methyloct-7-en-2-yl] 2-[[2-(diaminomethylideneamino)-4-nitrophenyl]sulfonyl-(trideuteriomethyl)amino]acetate

[(2R,3S)-3-methyloct-7-en-2-yl] 2-[[2-(diaminomethylideneamino)-4-nitrophenyl]sulfonyl-(trideuteriomethyl)amino]acetate (PubChem CID 142602232) has the molecular formula C19H29N5O6S and a molecular weight of 458.56 g/mol. Its IUPAC name is [(2R,3S)-3-methyloct-7-en-2-yl] 2-[[2-(diaminomethylideneamino)-4-nitrophenyl]sulfonyl-(trideuteriomethyl)amino]acetate.

Molecular Properties

Compound Name[(2R,3S)-3-methyloct-7-en-2-yl] 2-[[2-(diaminomethylideneamino)-4-nitrophenyl]sulfonyl-(trideuteriomethyl)amino]acetate
PubChem CID142602232
Molecular FormulaC19H29N5O6S
Molecular Weight458.56 g/mol
Exact Mass458.20
IUPAC Name[(2R,3S)-3-methyloct-7-en-2-yl] 2-[[2-(diaminomethylideneamino)-4-nitrophenyl]sulfonyl-(trideuteriomethyl)amino]acetate
SMILES[2H]C([2H])([2H])N(CC(=O)O[C@H](C)[C@@H](C)CCCC=C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1N=C(N)N
InChIInChI=1S/C19H29N5O6S/c1-5-6-7-8-13(2)14(3)30-18(25)12-23(4)31(28,29)17-10-9-15(24(26)27)11-16(17)22-19(20)21/h5,9-11,13-14H,1,6-8,12H2,2-4H3,(H4,20,21,22)/t13-,14+/m0/s1/i4D3
InChIKeyNCYABEVRSXDONX-CHOGLPGPSA-N
XLogP2.04
TPSA171.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

dec-9-enyl 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate
CID 142602137
pent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate
CID 170207075
ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate
CID 11111061
2-(2-methyl-5-nitrophenyl)guanidine
CID 11528992
N-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide
CID 114265138
ethane;2-(2-methyl-5-nitrophenyl)guanidine
CID 166467852
methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate
CID 43408385
2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile
CID 133436097
3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate
CID 175152926
ethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 91730126
(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid
CID 162730134
prop-2-enyl (2S,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-propan-2-ylpiperazine-1-carboxylate
CID 102422638

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-methyloct-7-en-2-yl] 2-[[2-(diaminomethylideneamino)-4-nitrophenyl]sulfonyl-(trideuteriomethyl)amino]acetate?
The IUPAC name of [(2R,3S)-3-methyloct-7-en-2-yl] 2-[[2-(diaminomethylideneamino)-4-nitrophenyl]sulfonyl-(trideuteriomethyl)amino]acetate (CID 142602232) is [(2R,3S)-3-methyloct-7-en-2-yl] 2-[[2-(diaminomethylideneamino)-4-nitrophenyl]sulfonyl-(trideuteriomethyl)amino]acetate.
What is the SMILES notation for [(2R,3S)-3-methyloct-7-en-2-yl] 2-[[2-(diaminomethylideneamino)-4-nitrophenyl]sulfonyl-(trideuteriomethyl)amino]acetate?
The canonical SMILES for [(2R,3S)-3-methyloct-7-en-2-yl] 2-[[2-(diaminomethylideneamino)-4-nitrophenyl]sulfonyl-(trideuteriomethyl)amino]acetate is [2H]C([2H])([2H])N(CC(=O)O[C@H](C)[C@@H](C)CCCC=C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1N=C(N)N.
What is the InChIKey of [(2R,3S)-3-methyloct-7-en-2-yl] 2-[[2-(diaminomethylideneamino)-4-nitrophenyl]sulfonyl-(trideuteriomethyl)amino]acetate?
The InChIKey is NCYABEVRSXDONX-CHOGLPGPSA-N. The full InChI is InChI=1S/C19H29N5O6S/c1-5-6-7-8-13(2)14(3)30-18(25)12-23(4)31(28,29)17-10-9-15(24(26)27)11-16(17)22-19(20)21/h5,9-11,13-14H,1,6-8,12H2,2-4H3,(H4,20,21,22)/t13-,14+/m0/s1/i4D3.
What are the key properties of [(2R,3S)-3-methyloct-7-en-2-yl] 2-[[2-(diaminomethylideneamino)-4-nitrophenyl]sulfonyl-(trideuteriomethyl)amino]acetate?
[(2R,3S)-3-methyloct-7-en-2-yl] 2-[[2-(diaminomethylideneamino)-4-nitrophenyl]sulfonyl-(trideuteriomethyl)amino]acetate has a molecular weight of 458.56 g/mol, XLogP of 2.04, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-methyloct-7-en-2-yl] 2-[[2-(diaminomethylideneamino)-4-nitrophenyl]sulfonyl-(trideuteriomethyl)amino]acetate is sourced from PubChem (CID 142602232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).