octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate

C60H87N3O9 — CID 59129614

IUPACoctyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate
SMILESCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)C1CC(C(=O)NC(Cc2ccccc2)C(=O)OCCCCCCCC)CC(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCCCCCCC)C1
InChIInChI=1S/C60H87N3O9/c1-4-7-10-13-16-28-37-70-58(67)52(40-46-31-22-19-23-32-46)61-55(64)49-43-50(56(65)62-53(41-47-33-24-20-25-34-47)59(68)71-38-29-17-14-11-8-5-2)45-51(44-49)57(66)63-54(42-48-35-26-21-27-36-48)60(69)72-39-30-18-15-12-9-6-3/h19-27,31-36,49-54H,4-18,28-30,37-45H2,1-3H3,(H,61,64)(H,62,65)(H,63,66)/t49?,50?,51?,52-,53?,54?/m0/s1
InChIKeyKCTJYSHWYJIBFP-CFOIABCVSA-N
MW994.37 g/mol
LogP10.91
Rot. Bonds36

About octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate

octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate (PubChem CID 59129614) has the molecular formula C60H87N3O9 and a molecular weight of 994.37 g/mol. Its IUPAC name is octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameoctyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate
PubChem CID59129614
Molecular FormulaC60H87N3O9
Molecular Weight994.37 g/mol
Exact Mass993.64
IUPAC Nameoctyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate
SMILESCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)C1CC(C(=O)NC(Cc2ccccc2)C(=O)OCCCCCCCC)CC(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCCCCCCC)C1
InChIInChI=1S/C60H87N3O9/c1-4-7-10-13-16-28-37-70-58(67)52(40-46-31-22-19-23-32-46)61-55(64)49-43-50(56(65)62-53(41-47-33-24-20-25-34-47)59(68)71-38-29-17-14-11-8-5-2)45-51(44-49)57(66)63-54(42-48-35-26-21-27-36-48)60(69)72-39-30-18-15-12-9-6-3/h19-27,31-36,49-54H,4-18,28-30,37-45H2,1-3H3,(H,61,64)(H,62,65)(H,63,66)/t49?,50?,51?,52-,53?,54?/m0/s1
InChIKeyKCTJYSHWYJIBFP-CFOIABCVSA-N
XLogP10.91
TPSA166.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.37
LogP ≤ 510.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 56675782
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
CID 143048112
decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 91719524
octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836705
decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420858
hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420854
octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 6423297
dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
CID 91719450
octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
CID 91719484
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477

Frequently Asked Questions

What is the IUPAC name of octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate?
The IUPAC name of octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate (CID 59129614) is octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate is CCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)C1CC(C(=O)NC(Cc2ccccc2)C(=O)OCCCCCCCC)CC(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCCCCCCC)C1.
What is the InChIKey of octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate?
The InChIKey is KCTJYSHWYJIBFP-CFOIABCVSA-N. The full InChI is InChI=1S/C60H87N3O9/c1-4-7-10-13-16-28-37-70-58(67)52(40-46-31-22-19-23-32-46)61-55(64)49-43-50(56(65)62-53(41-47-33-24-20-25-34-47)59(68)71-38-29-17-14-11-8-5-2)45-51(44-49)57(66)63-54(42-48-35-26-21-27-36-48)60(69)72-39-30-18-15-12-9-6-3/h19-27,31-36,49-54H,4-18,28-30,37-45H2,1-3H3,(H,61,64)(H,62,65)(H,63,66)/t49?,50?,51?,52-,53?,54?/m0/s1.
What are the key properties of octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate?
octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate has a molecular weight of 994.37 g/mol, XLogP of 10.91, 36 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 59129614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).