ethyl 2-[[3-[[2-(aminomethyl)-2-cyclohexyl-3-(5-nitrothiophen-2-yl)-3-oxopropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

C29H36N4O9S — CID 123455085

IUPACethyl 2-[[3-[[2-(aminomethyl)-2-cyclohexyl-3-(5-nitrothiophen-2-yl)-3-oxopropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CN)(C(=O)c1ccc([N+](=O)[O-])s1)C1CCCCC1
InChIInChI=1S/C29H36N4O9S/c1-2-42-24(34)15-31-27(37)25(35)21(17-41-16-19-9-5-3-6-10-19)32-28(38)29(18-30,20-11-7-4-8-12-20)26(36)22-13-14-23(43-22)33(39)40/h3,5-6,9-10,13-14,20-21H,2,4,7-8,11-12,15-18,30H2,1H3,(H,31,37)(H,32,38)
InChIKeyCNBWJHRQQKCBCZ-UHFFFAOYSA-N
MW616.69 g/mol
LogP2.31
Rot. Bonds16

About ethyl 2-[[3-[[2-(aminomethyl)-2-cyclohexyl-3-(5-nitrothiophen-2-yl)-3-oxopropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

ethyl 2-[[3-[[2-(aminomethyl)-2-cyclohexyl-3-(5-nitrothiophen-2-yl)-3-oxopropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 123455085) has the molecular formula C29H36N4O9S and a molecular weight of 616.69 g/mol. Its IUPAC name is ethyl 2-[[3-[[2-(aminomethyl)-2-cyclohexyl-3-(5-nitrothiophen-2-yl)-3-oxopropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[2-(aminomethyl)-2-cyclohexyl-3-(5-nitrothiophen-2-yl)-3-oxopropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID123455085
Molecular FormulaC29H36N4O9S
Molecular Weight616.69 g/mol
Exact Mass616.22
IUPAC Nameethyl 2-[[3-[[2-(aminomethyl)-2-cyclohexyl-3-(5-nitrothiophen-2-yl)-3-oxopropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CN)(C(=O)c1ccc([N+](=O)[O-])s1)C1CCCCC1
InChIInChI=1S/C29H36N4O9S/c1-2-42-24(34)15-31-27(37)25(35)21(17-41-16-19-9-5-3-6-10-19)32-28(38)29(18-30,20-11-7-4-8-12-20)26(36)22-13-14-23(43-22)33(39)40/h3,5-6,9-10,13-14,20-21H,2,4,7-8,11-12,15-18,30H2,1H3,(H,31,37)(H,32,38)
InChIKeyCNBWJHRQQKCBCZ-UHFFFAOYSA-N
XLogP2.31
TPSA197.03 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 2-[[3-[[2-(aminomethyl)-2-cyclohexyl-3-(5-nitrothiophen-2-yl)-3-oxopropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[[2-(aminomethyl)-2-cyclohexyl-3-(5-nitrothiophen-2-yl)-3-oxopropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 123455085) is ethyl 2-[[3-[[2-(aminomethyl)-2-cyclohexyl-3-(5-nitrothiophen-2-yl)-3-oxopropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[2-(aminomethyl)-2-cyclohexyl-3-(5-nitrothiophen-2-yl)-3-oxopropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[[2-(aminomethyl)-2-cyclohexyl-3-(5-nitrothiophen-2-yl)-3-oxopropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CN)(C(=O)c1ccc([N+](=O)[O-])s1)C1CCCCC1.
What is the InChIKey of ethyl 2-[[3-[[2-(aminomethyl)-2-cyclohexyl-3-(5-nitrothiophen-2-yl)-3-oxopropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is CNBWJHRQQKCBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O9S/c1-2-42-24(34)15-31-27(37)25(35)21(17-41-16-19-9-5-3-6-10-19)32-28(38)29(18-30,20-11-7-4-8-12-20)26(36)22-13-14-23(43-22)33(39)40/h3,5-6,9-10,13-14,20-21H,2,4,7-8,11-12,15-18,30H2,1H3,(H,31,37)(H,32,38).
What are the key properties of ethyl 2-[[3-[[2-(aminomethyl)-2-cyclohexyl-3-(5-nitrothiophen-2-yl)-3-oxopropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[3-[[2-(aminomethyl)-2-cyclohexyl-3-(5-nitrothiophen-2-yl)-3-oxopropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 616.69 g/mol, XLogP of 2.31, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[2-(aminomethyl)-2-cyclohexyl-3-(5-nitrothiophen-2-yl)-3-oxopropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 123455085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).