ethyl (2S)-10-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate;ethyl (2S)-10-[methyl(sulfamoyl)amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate

C43H72N8O18S4 — CID 160796690

IUPACethyl (2S)-10-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate;ethyl (2S)-10-[methyl(sulfamoyl)amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate
SMILESCCOC(=O)[C@H](CCCCCCCCN(C)S(=O)(=O)NC(=O)OC(C)(C)C)NS(=O)(=O)c1ccccc1[N+](=O)[O-].CCOC(=O)[C@H](CCCCCCCCN(C)S(N)(=O)=O)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H40N4O10S2.C19H32N4O8S2/c1-6-37-22(29)19(25-39(33,34)21-17-13-12-16-20(21)28(31)32)15-11-9-7-8-10-14-18-27(5)40(35,36)26-23(30)38-24(2,3)4;1-3-31-19(24)16(12-8-6-4-5-7-11-15-22(2)33(20,29)30)21-32(27,28)18-14-10-9-13-17(18)23(25)26/h12-13,16-17,19,25H,6-11,14-15,18H2,1-5H3,(H,26,30);9-10,13-14,16,21H,3-8,11-12,15H2,1-2H3,(H2,20,29,30)/t19-;16-/m00/s1
InChIKeySCNQAIXSJQNORU-NFHJCDCDSA-N
MW1117.35 g/mol
LogP4.91
Rot. Bonds33

About ethyl (2S)-10-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate;ethyl (2S)-10-[methyl(sulfamoyl)amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate

ethyl (2S)-10-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate;ethyl (2S)-10-[methyl(sulfamoyl)amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate (PubChem CID 160796690) has the molecular formula C43H72N8O18S4 and a molecular weight of 1117.35 g/mol. Its IUPAC name is ethyl (2S)-10-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate;ethyl (2S)-10-[methyl(sulfamoyl)amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate.

Molecular Properties

Compound Nameethyl (2S)-10-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate;ethyl (2S)-10-[methyl(sulfamoyl)amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate
PubChem CID160796690
Molecular FormulaC43H72N8O18S4
Molecular Weight1117.35 g/mol
Exact Mass1116.38
IUPAC Nameethyl (2S)-10-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate;ethyl (2S)-10-[methyl(sulfamoyl)amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate
SMILESCCOC(=O)[C@H](CCCCCCCCN(C)S(=O)(=O)NC(=O)OC(C)(C)C)NS(=O)(=O)c1ccccc1[N+](=O)[O-].CCOC(=O)[C@H](CCCCCCCCN(C)S(N)(=O)=O)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H40N4O10S2.C19H32N4O8S2/c1-6-37-22(29)19(25-39(33,34)21-17-13-12-16-20(21)28(31)32)15-11-9-7-8-10-14-18-27(5)40(35,36)26-23(30)38-24(2,3)4;1-3-31-19(24)16(12-8-6-4-5-7-11-15-22(2)33(20,29)30)21-32(27,28)18-14-10-9-13-17(18)23(25)26/h12-13,16-17,19,25H,6-11,14-15,18H2,1-5H3,(H,26,30);9-10,13-14,16,21H,3-8,11-12,15H2,1-2H3,(H2,20,29,30)/t19-;16-/m00/s1
InChIKeySCNQAIXSJQNORU-NFHJCDCDSA-N
XLogP4.91
TPSA370.33 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.35
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-10-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate;ethyl (2S)-10-[methyl(sulfamoyl)amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate?
The IUPAC name of ethyl (2S)-10-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate;ethyl (2S)-10-[methyl(sulfamoyl)amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate (CID 160796690) is ethyl (2S)-10-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate;ethyl (2S)-10-[methyl(sulfamoyl)amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate.
What is the SMILES notation for ethyl (2S)-10-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate;ethyl (2S)-10-[methyl(sulfamoyl)amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate?
The canonical SMILES for ethyl (2S)-10-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate;ethyl (2S)-10-[methyl(sulfamoyl)amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate is CCOC(=O)[C@H](CCCCCCCCN(C)S(=O)(=O)NC(=O)OC(C)(C)C)NS(=O)(=O)c1ccccc1[N+](=O)[O-].CCOC(=O)[C@H](CCCCCCCCN(C)S(N)(=O)=O)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl (2S)-10-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate;ethyl (2S)-10-[methyl(sulfamoyl)amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate?
The InChIKey is SCNQAIXSJQNORU-NFHJCDCDSA-N. The full InChI is InChI=1S/C24H40N4O10S2.C19H32N4O8S2/c1-6-37-22(29)19(25-39(33,34)21-17-13-12-16-20(21)28(31)32)15-11-9-7-8-10-14-18-27(5)40(35,36)26-23(30)38-24(2,3)4;1-3-31-19(24)16(12-8-6-4-5-7-11-15-22(2)33(20,29)30)21-32(27,28)18-14-10-9-13-17(18)23(25)26/h12-13,16-17,19,25H,6-11,14-15,18H2,1-5H3,(H,26,30);9-10,13-14,16,21H,3-8,11-12,15H2,1-2H3,(H2,20,29,30)/t19-;16-/m00/s1.
What are the key properties of ethyl (2S)-10-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate;ethyl (2S)-10-[methyl(sulfamoyl)amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate?
ethyl (2S)-10-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate;ethyl (2S)-10-[methyl(sulfamoyl)amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate has a molecular weight of 1117.35 g/mol, XLogP of 4.91, 33 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-10-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate;ethyl (2S)-10-[methyl(sulfamoyl)amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate is sourced from PubChem (CID 160796690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).