methyl 4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C38H50N4O11 — CID 75214745

IUPACmethyl 4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)c1ccc(C(=O)OC)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C38H50N4O11/c1-6-52-31(43)21-39-35(47)32(44)30(23-51-22-25-15-11-8-12-16-25)41-34(46)29(19-24-13-9-7-10-14-24)40-33(45)26-17-18-27(36(48)50-5)28(20-26)42-37(49)53-38(2,3)4/h8,11-12,15-18,20,24,29-30H,6-7,9-10,13-14,19,21-23H2,1-5H3,(H,39,47)(H,40,45)(H,41,46)(H,42,49)
InChIKeyAWPXOFDUYLKZDO-UHFFFAOYSA-N
MW738.84 g/mol
LogP3.84
Rot. Bonds17

About methyl 4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

methyl 4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 75214745) has the molecular formula C38H50N4O11 and a molecular weight of 738.84 g/mol. Its IUPAC name is methyl 4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID75214745
Molecular FormulaC38H50N4O11
Molecular Weight738.84 g/mol
Exact Mass738.35
IUPAC Namemethyl 4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)c1ccc(C(=O)OC)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C38H50N4O11/c1-6-52-31(43)21-39-35(47)32(44)30(23-51-22-25-15-11-8-12-16-25)41-34(46)29(19-24-13-9-7-10-14-24)40-33(45)26-17-18-27(36(48)50-5)28(20-26)42-37(49)53-38(2,3)4/h8,11-12,15-18,20,24,29-30H,6-7,9-10,13-14,19,21-23H2,1-5H3,(H,39,47)(H,40,45)(H,41,46)(H,42,49)
InChIKeyAWPXOFDUYLKZDO-UHFFFAOYSA-N
XLogP3.84
TPSA204.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.84
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

1,4-Benzenedicarboxylic acid, 2,2'-[1,4-phenylenebis[imino(1-acetyl-2-oxo-2,1-ethanediyl)-2,1-diazenediyl]]bis-, 1,1',4,4'-tetramethyl ester
CID 109448
Cathepsin S inhibitor alpha-ketoamide, 6b
CID 67326035
Cathepsin S inhibitor alpha-ketoamide, 6p
CID 75214747
{1-[1-Benzyl-3-(2-tert-butylcarbamoyl-phenylamino)-2-hydroxy-propylcarbamoyl]-2-carbamoyl-ethyl}-carbamic acid benzyl ester
CID 505988
Dimethyl 2-(2-(benzyl(methyl)amino)acetamido)terephthalate
CID 2133553
2-(2-((S)-2-(benzyloxycarbonyl)-3-methylbutanamido)benzamido)-4-fluoro-3-oxobutanoic acid
CID 44434249
Methyl 2-amino-4-([(1S)-2-(1-[(benzyloxy)methyl]-3-[(2-ethoxy-2-oxoethyl)amino]-2,3-dioxopropylamino)-1-(cyclohexylmethyl)-2-oxoethyl]aminocarbonyl)benzoate
CID 46871744
methyl 4-((2S)-1-(1-(benzyloxy)-4-(2-ethoxy-2-oxoethylamino)-3,4-dioxobutan-2-ylamino)-3-cyclohexyl-1-oxopropan-2-ylcarbamoyl)-2-(tert-butoxycarbonylamino)benzoate
CID 46891123
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
ethyl 2-(4-(benzyloxy)-3-((S)-3-cyclohexyl-2-(3-methyl-2-nitrobenzamido)propanamido)-2-oxobutanamido)acetate
CID 46891128
ethyl 2-(4-(benzyloxy)-3-((S)-2-(5-bromo-2-(tert-butoxycarbonylamino)benzamido)-3-cyclohexylpropanamido)-2-oxobutanamido)acetate
CID 46891132
ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(3-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 46891178

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of methyl 4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 75214745) is methyl 4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for methyl 4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for methyl 4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)c1ccc(C(=O)OC)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is AWPXOFDUYLKZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O11/c1-6-52-31(43)21-39-35(47)32(44)30(23-51-22-25-15-11-8-12-16-25)41-34(46)29(19-24-13-9-7-10-14-24)40-33(45)26-17-18-27(36(48)50-5)28(20-26)42-37(49)53-38(2,3)4/h8,11-12,15-18,20,24,29-30H,6-7,9-10,13-14,19,21-23H2,1-5H3,(H,39,47)(H,40,45)(H,41,46)(H,42,49).
What are the key properties of methyl 4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
methyl 4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 738.84 g/mol, XLogP of 3.84, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 75214745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).