ethyl 2-[[3-[[(2S)-2-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

C31H37ClN4O9 — CID 46891068

IUPACethyl 2-[[3-[[(2S)-2-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C31H37ClN4O9/c1-2-45-27(37)17-33-31(41)28(38)25(19-44-18-21-11-7-4-8-12-21)35-30(40)24(15-20-9-5-3-6-10-20)34-29(39)23-16-22(32)13-14-26(23)36(42)43/h4,7-8,11-14,16,20,24-25H,2-3,5-6,9-10,15,17-19H2,1H3,(H,33,41)(H,34,39)(H,35,40)/t24-,25?/m0/s1
InChIKeyHDTFNXHSLFQVDD-SKCDSABHSA-N
MW645.11 g/mol
LogP3.27
Rot. Bonds16

About ethyl 2-[[3-[[(2S)-2-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

ethyl 2-[[3-[[(2S)-2-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 46891068) has the molecular formula C31H37ClN4O9 and a molecular weight of 645.11 g/mol. Its IUPAC name is ethyl 2-[[3-[[(2S)-2-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[(2S)-2-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID46891068
Molecular FormulaC31H37ClN4O9
Molecular Weight645.11 g/mol
Exact Mass644.22
IUPAC Nameethyl 2-[[3-[[(2S)-2-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C31H37ClN4O9/c1-2-45-27(37)17-33-31(41)28(38)25(19-44-18-21-11-7-4-8-12-21)35-30(40)24(15-20-9-5-3-6-10-20)34-29(39)23-16-22(32)13-14-26(23)36(42)43/h4,7-8,11-14,16,20,24-25H,2-3,5-6,9-10,15,17-19H2,1H3,(H,33,41)(H,34,39)(H,35,40)/t24-,25?/m0/s1
InChIKeyHDTFNXHSLFQVDD-SKCDSABHSA-N
XLogP3.27
TPSA183.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.11
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[[(2S)-2-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[[(2S)-2-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 46891068) is ethyl 2-[[3-[[(2S)-2-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[(2S)-2-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[[(2S)-2-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[3-[[(2S)-2-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is HDTFNXHSLFQVDD-SKCDSABHSA-N. The full InChI is InChI=1S/C31H37ClN4O9/c1-2-45-27(37)17-33-31(41)28(38)25(19-44-18-21-11-7-4-8-12-21)35-30(40)24(15-20-9-5-3-6-10-20)34-29(39)23-16-22(32)13-14-26(23)36(42)43/h4,7-8,11-14,16,20,24-25H,2-3,5-6,9-10,15,17-19H2,1H3,(H,33,41)(H,34,39)(H,35,40)/t24-,25?/m0/s1.
What are the key properties of ethyl 2-[[3-[[(2S)-2-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[3-[[(2S)-2-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 645.11 g/mol, XLogP of 3.27, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[(2S)-2-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 46891068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).