ethyl 2-[[3-[[(2S)-2-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

C36H47ClN4O9 — CID 46891124

IUPACethyl 2-[[3-[[(2S)-2-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]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)c1ccc(Cl)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C36H47ClN4O9/c1-5-49-30(42)20-38-34(46)31(43)29(22-48-21-24-14-10-7-11-15-24)40-33(45)28(18-23-12-8-6-9-13-23)39-32(44)25-16-17-26(37)27(19-25)41-35(47)50-36(2,3)4/h7,10-11,14-17,19,23,28-29H,5-6,8-9,12-13,18,20-22H2,1-4H3,(H,38,46)(H,39,44)(H,40,45)(H,41,47)/t28-,29?/m0/s1
InChIKeyCCMMIUKQUJOTAO-XLTVJXRZSA-N
MW715.24 g/mol
LogP4.71
Rot. Bonds16

About ethyl 2-[[3-[[(2S)-2-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

ethyl 2-[[3-[[(2S)-2-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 46891124) has the molecular formula C36H47ClN4O9 and a molecular weight of 715.24 g/mol. Its IUPAC name is ethyl 2-[[3-[[(2S)-2-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[(2S)-2-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID46891124
Molecular FormulaC36H47ClN4O9
Molecular Weight715.24 g/mol
Exact Mass714.30
IUPAC Nameethyl 2-[[3-[[(2S)-2-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]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)c1ccc(Cl)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C36H47ClN4O9/c1-5-49-30(42)20-38-34(46)31(43)29(22-48-21-24-14-10-7-11-15-24)40-33(45)28(18-23-12-8-6-9-13-23)39-32(44)25-16-17-26(37)27(19-25)41-35(47)50-36(2,3)4/h7,10-11,14-17,19,23,28-29H,5-6,8-9,12-13,18,20-22H2,1-4H3,(H,38,46)(H,39,44)(H,40,45)(H,41,47)/t28-,29?/m0/s1
InChIKeyCCMMIUKQUJOTAO-XLTVJXRZSA-N
XLogP4.71
TPSA178.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.24
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[3-[[(2S)-2-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[(2S)-2-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[[(2S)-2-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 46891124) is ethyl 2-[[3-[[(2S)-2-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[(2S)-2-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[[(2S)-2-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]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)c1ccc(Cl)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 2-[[3-[[(2S)-2-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is CCMMIUKQUJOTAO-XLTVJXRZSA-N. The full InChI is InChI=1S/C36H47ClN4O9/c1-5-49-30(42)20-38-34(46)31(43)29(22-48-21-24-14-10-7-11-15-24)40-33(45)28(18-23-12-8-6-9-13-23)39-32(44)25-16-17-26(37)27(19-25)41-35(47)50-36(2,3)4/h7,10-11,14-17,19,23,28-29H,5-6,8-9,12-13,18,20-22H2,1-4H3,(H,38,46)(H,39,44)(H,40,45)(H,41,47)/t28-,29?/m0/s1.
What are the key properties of ethyl 2-[[3-[[(2S)-2-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[3-[[(2S)-2-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 715.24 g/mol, XLogP of 4.71, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[(2S)-2-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 46891124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).