ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

C29H36N4O9S — CID 67326212

IUPACethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C29H36N4O9S/c1-2-42-25(34)16-30-29(38)26(35)22(18-41-17-20-11-7-4-8-12-20)32-27(36)21(15-19-9-5-3-6-10-19)31-28(37)23-13-14-24(43-23)33(39)40/h4,7-8,11-14,19,21-22H,2-3,5-6,9-10,15-18H2,1H3,(H,30,38)(H,31,37)(H,32,36)/t21-,22?/m1/s1
InChIKeyGJYWXUKOVXRBSW-ZMFCMNQTSA-N
MW616.69 g/mol
LogP2.68
Rot. Bonds16

About ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 67326212) has the molecular formula C29H36N4O9S and a molecular weight of 616.69 g/mol. Its IUPAC name is ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID67326212
Molecular FormulaC29H36N4O9S
Molecular Weight616.69 g/mol
Exact Mass616.22
IUPAC Nameethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C29H36N4O9S/c1-2-42-25(34)16-30-29(38)26(35)22(18-41-17-20-11-7-4-8-12-20)32-27(36)21(15-19-9-5-3-6-10-19)31-28(37)23-13-14-24(43-23)33(39)40/h4,7-8,11-14,19,21-22H,2-3,5-6,9-10,15-18H2,1H3,(H,30,38)(H,31,37)(H,32,36)/t21-,22?/m1/s1
InChIKeyGJYWXUKOVXRBSW-ZMFCMNQTSA-N
XLogP2.68
TPSA183.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.69
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 67326212) is ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is GJYWXUKOVXRBSW-ZMFCMNQTSA-N. The full InChI is InChI=1S/C29H36N4O9S/c1-2-42-25(34)16-30-29(38)26(35)22(18-41-17-20-11-7-4-8-12-20)32-27(36)21(15-19-9-5-3-6-10-19)31-28(37)23-13-14-24(43-23)33(39)40/h4,7-8,11-14,19,21-22H,2-3,5-6,9-10,15-18H2,1H3,(H,30,38)(H,31,37)(H,32,36)/t21-,22?/m1/s1.
What are the key properties of ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 616.69 g/mol, XLogP of 2.68, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 67326212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).