ethyl (2R,4R)-4-methyl-1-[(2S)-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate

C30H42N6O7S — CID 135531362

IUPACethyl (2R,4R)-4-methyl-1-[(2S)-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](C)CCN1C(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NS(=O)(=O)c1cccc(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C30H42N6O7S/c1-5-43-28(38)26-19-21(2)16-18-35(26)27(37)25(15-10-17-32-29(31)33-36(39)40)34-44(41,42)24-14-9-13-23(20-24)30(3,4)22-11-7-6-8-12-22/h6-9,11-14,20-21,25-26,34H,5,10,15-19H2,1-4H3,(H3,31,32,33)/t21-,25+,26-/m1/s1
InChIKeyODMIADGIXFNOGH-QGUKFAFCSA-N
MW630.77 g/mol
LogP2.73
Rot. Bonds13

About ethyl (2R,4R)-4-methyl-1-[(2S)-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate

ethyl (2R,4R)-4-methyl-1-[(2S)-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate (PubChem CID 135531362) has the molecular formula C30H42N6O7S and a molecular weight of 630.77 g/mol. Its IUPAC name is ethyl (2R,4R)-4-methyl-1-[(2S)-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4R)-4-methyl-1-[(2S)-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate
PubChem CID135531362
Molecular FormulaC30H42N6O7S
Molecular Weight630.77 g/mol
Exact Mass630.28
IUPAC Nameethyl (2R,4R)-4-methyl-1-[(2S)-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](C)CCN1C(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NS(=O)(=O)c1cccc(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C30H42N6O7S/c1-5-43-28(38)26-19-21(2)16-18-35(26)27(37)25(15-10-17-32-29(31)33-36(39)40)34-44(41,42)24-14-9-13-23(20-24)30(3,4)22-11-7-6-8-12-22/h6-9,11-14,20-21,25-26,34H,5,10,15-19H2,1-4H3,(H3,31,32,33)/t21-,25+,26-/m1/s1
InChIKeyODMIADGIXFNOGH-QGUKFAFCSA-N
XLogP2.73
TPSA186.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.77
LogP ≤ 52.73
H-Bond Donors ≤ 53
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze ethyl (2R,4R)-4-methyl-1-[(2S)-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate with MolForge

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Related Compounds

ethyl (2R,4R)-1-[2-amino-5-[(N'-nitrocarbamimidoyl)amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride
CID 169410046
2-[(4S)-5-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]-1-nitroguanidine
CID 10579040
benzyl (2R,4S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate
CID 169444789
2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine
CID 56999932
ethyl (2R,4R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate
CID 67692210
3-[1-[(2S)-5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]propanoic acid
CID 54096088
ethyl 1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate
CID 59905358
2-[1-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]ethanesulfonic acid
CID 23198972
(2S,4S)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 124762465
(2S,4R)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 124762464
(4-nitrophenyl)methyl N-[12-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]-12-oxododecyl]carbamate
CID 135513417
(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3,5-dimethyl-4-propoxyphenyl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 70259180

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-4-methyl-1-[(2S)-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2R,4R)-4-methyl-1-[(2S)-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate (CID 135531362) is ethyl (2R,4R)-4-methyl-1-[(2S)-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,4R)-4-methyl-1-[(2S)-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2R,4R)-4-methyl-1-[(2S)-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate is CCOC(=O)[C@H]1C[C@H](C)CCN1C(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NS(=O)(=O)c1cccc(C(C)(C)c2ccccc2)c1.
What is the InChIKey of ethyl (2R,4R)-4-methyl-1-[(2S)-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate?
The InChIKey is ODMIADGIXFNOGH-QGUKFAFCSA-N. The full InChI is InChI=1S/C30H42N6O7S/c1-5-43-28(38)26-19-21(2)16-18-35(26)27(37)25(15-10-17-32-29(31)33-36(39)40)34-44(41,42)24-14-9-13-23(20-24)30(3,4)22-11-7-6-8-12-22/h6-9,11-14,20-21,25-26,34H,5,10,15-19H2,1-4H3,(H3,31,32,33)/t21-,25+,26-/m1/s1.
What are the key properties of ethyl (2R,4R)-4-methyl-1-[(2S)-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate?
ethyl (2R,4R)-4-methyl-1-[(2S)-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate has a molecular weight of 630.77 g/mol, XLogP of 2.73, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-4-methyl-1-[(2S)-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 135531362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).