[4-[(2S)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C36H57N3O12 — CID 90152346

IUPAC[4-[(2S)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCCCOC(=O)[C@H](Cc1ccc(OC(=O)CCCNC(=O)OC(C)(C)C)c(OC(=O)CCCNC(=O)OC(C)(C)C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C36H57N3O12/c1-11-12-21-46-30(42)25(39-33(45)51-36(8,9)10)22-24-17-18-26(47-28(40)15-13-19-37-31(43)49-34(2,3)4)27(23-24)48-29(41)16-14-20-38-32(44)50-35(5,6)7/h17-18,23,25H,11-16,19-22H2,1-10H3,(H,37,43)(H,38,44)(H,39,45)/t25-/m0/s1
InChIKeyVHYPUKUFGJMBRW-VWLOTQADSA-N
MW723.86 g/mol
LogP5.89
Rot. Bonds17

About [4-[(2S)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[4-[(2S)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 90152346) has the molecular formula C36H57N3O12 and a molecular weight of 723.86 g/mol. Its IUPAC name is [4-[(2S)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[4-[(2S)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID90152346
Molecular FormulaC36H57N3O12
Molecular Weight723.86 g/mol
Exact Mass723.39
IUPAC Name[4-[(2S)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCCCOC(=O)[C@H](Cc1ccc(OC(=O)CCCNC(=O)OC(C)(C)C)c(OC(=O)CCCNC(=O)OC(C)(C)C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C36H57N3O12/c1-11-12-21-46-30(42)25(39-33(45)51-36(8,9)10)22-24-17-18-26(47-28(40)15-13-19-37-31(43)49-34(2,3)4)27(23-24)48-29(41)16-14-20-38-32(44)50-35(5,6)7/h17-18,23,25H,11-16,19-22H2,1-10H3,(H,37,43)(H,38,44)(H,39,45)/t25-/m0/s1
InChIKeyVHYPUKUFGJMBRW-VWLOTQADSA-N
XLogP5.89
TPSA193.89 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.86
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-[(2S)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 58139666
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15296560
[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate
CID 46935245
methyl (2S)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10342355
hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168741405
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propylamino]propanoic acid
CID 66947055
chloro(chlorosulfonyloxy)methane;chloromethyl pentanoate;(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;[(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 159109109
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166507013
2-[[(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate
CID 66944848
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [4-[(2S)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 90152346) is [4-[(2S)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [4-[(2S)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [4-[(2S)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCCCOC(=O)[C@H](Cc1ccc(OC(=O)CCCNC(=O)OC(C)(C)C)c(OC(=O)CCCNC(=O)OC(C)(C)C)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of [4-[(2S)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is VHYPUKUFGJMBRW-VWLOTQADSA-N. The full InChI is InChI=1S/C36H57N3O12/c1-11-12-21-46-30(42)25(39-33(45)51-36(8,9)10)22-24-17-18-26(47-28(40)15-13-19-37-31(43)49-34(2,3)4)27(23-24)48-29(41)16-14-20-38-32(44)50-35(5,6)7/h17-18,23,25H,11-16,19-22H2,1-10H3,(H,37,43)(H,38,44)(H,39,45)/t25-/m0/s1.
What are the key properties of [4-[(2S)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[4-[(2S)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 723.86 g/mol, XLogP of 5.89, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 90152346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).