methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-12-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]dodec-10-enoyl]amino]hexanoate

C58H78N2O10 — CID 11216860

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-12-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]dodec-10-enoyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)CCCCCCCC/C=C/C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C58H78N2O10/c1-58(2,3)70-57(63)60-49(56(62)64-4)36-26-27-39-59-52(61)38-25-11-9-7-5-6-8-10-24-37-50-53(66-41-46-30-18-13-19-31-46)55(68-43-48-34-22-15-23-35-48)54(67-42-47-32-20-14-21-33-47)51(69-50)44-65-40-45-28-16-12-17-29-45/h10,12-24,28-35,49-51,53-55H,5-9,11,25-27,36-44H2,1-4H3,(H,59,61)(H,60,63)/b24-10+/t49-,50+,51+,53-,54+,55+/m0/s1
InChIKeySSOAIWSLQRHGLR-CBZUHXQASA-N
MW963.27 g/mol
LogP11.15
Rot. Bonds31

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-12-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]dodec-10-enoyl]amino]hexanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-12-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]dodec-10-enoyl]amino]hexanoate (PubChem CID 11216860) has the molecular formula C58H78N2O10 and a molecular weight of 963.27 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-12-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]dodec-10-enoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-12-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]dodec-10-enoyl]amino]hexanoate
PubChem CID11216860
Molecular FormulaC58H78N2O10
Molecular Weight963.27 g/mol
Exact Mass962.57
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-12-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]dodec-10-enoyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)CCCCCCCC/C=C/C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C58H78N2O10/c1-58(2,3)70-57(63)60-49(56(62)64-4)36-26-27-39-59-52(61)38-25-11-9-7-5-6-8-10-24-37-50-53(66-41-46-30-18-13-19-31-46)55(68-43-48-34-22-15-23-35-48)54(67-42-47-32-20-14-21-33-47)51(69-50)44-65-40-45-28-16-12-17-29-45/h10,12-24,28-35,49-51,53-55H,5-9,11,25-27,36-44H2,1-4H3,(H,59,61)(H,60,63)/b24-10+/t49-,50+,51+,53-,54+,55+/m0/s1
InChIKeySSOAIWSLQRHGLR-CBZUHXQASA-N
XLogP11.15
TPSA139.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.27
LogP ≤ 511.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-12-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]dodec-10-enoyl]amino]hexanoate with MolForge

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hex-4-enoyl]sulfanylpropanoate
CID 11331923
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 134839157
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-2-enoxy]propanoate
CID 101010087
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid
CID 11104600
methyl (E,2S)-6-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
CID 101204137
methyl (2S)-6-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 102009425
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S,5R,6R)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
CID 71763601
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
CID 10604949
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate
CID 66930649
methyl (2S)-4-[(2S,3S,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 71762165
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-12-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]dodec-10-enoyl]amino]hexanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-12-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]dodec-10-enoyl]amino]hexanoate (CID 11216860) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-12-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]dodec-10-enoyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-12-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]dodec-10-enoyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-12-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]dodec-10-enoyl]amino]hexanoate is COC(=O)[C@H](CCCCNC(=O)CCCCCCCC/C=C/C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-12-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]dodec-10-enoyl]amino]hexanoate?
The InChIKey is SSOAIWSLQRHGLR-CBZUHXQASA-N. The full InChI is InChI=1S/C58H78N2O10/c1-58(2,3)70-57(63)60-49(56(62)64-4)36-26-27-39-59-52(61)38-25-11-9-7-5-6-8-10-24-37-50-53(66-41-46-30-18-13-19-31-46)55(68-43-48-34-22-15-23-35-48)54(67-42-47-32-20-14-21-33-47)51(69-50)44-65-40-45-28-16-12-17-29-45/h10,12-24,28-35,49-51,53-55H,5-9,11,25-27,36-44H2,1-4H3,(H,59,61)(H,60,63)/b24-10+/t49-,50+,51+,53-,54+,55+/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-12-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]dodec-10-enoyl]amino]hexanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-12-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]dodec-10-enoyl]amino]hexanoate has a molecular weight of 963.27 g/mol, XLogP of 11.15, 31 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-12-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]dodec-10-enoyl]amino]hexanoate is sourced from PubChem (CID 11216860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).