[4-[(1E,3Z,6E)-3-hydroxy-7-[4-[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate

C59H52N4O12 — CID 162671316

IUPAC[4-[(1E,3Z,6E)-3-hydroxy-7-[4-[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OCc3ccccc3)c(OC)c2)ccc1OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C59H52N4O12/c1-70-54-29-38(23-27-52(54)74-56(66)50(31-42-34-60-48-19-11-9-17-46(42)48)62-58(68)72-36-40-13-5-3-6-14-40)21-25-44(64)33-45(65)26-22-39-24-28-53(55(30-39)71-2)75-57(67)51(32-43-35-61-49-20-12-10-18-47(43)49)63-59(69)73-37-41-15-7-4-8-16-41/h3-30,33-35,50-51,60-61,64H,31-32,36-37H2,1-2H3,(H,62,68)(H,63,69)/b25-21+,26-22+,44-33-/t50-,51-/m0/s1
InChIKeyCWIWHQAQCOAVNR-YMXUPZITSA-N
MW1009.08 g/mol
LogP10.29
Rot. Bonds21

About [4-[(1E,3Z,6E)-3-hydroxy-7-[4-[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate

[4-[(1E,3Z,6E)-3-hydroxy-7-[4-[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 162671316) has the molecular formula C59H52N4O12 and a molecular weight of 1009.08 g/mol. Its IUPAC name is [4-[(1E,3Z,6E)-3-hydroxy-7-[4-[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[4-[(1E,3Z,6E)-3-hydroxy-7-[4-[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID162671316
Molecular FormulaC59H52N4O12
Molecular Weight1009.08 g/mol
Exact Mass1008.36
IUPAC Name[4-[(1E,3Z,6E)-3-hydroxy-7-[4-[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OCc3ccccc3)c(OC)c2)ccc1OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C59H52N4O12/c1-70-54-29-38(23-27-52(54)74-56(66)50(31-42-34-60-48-19-11-9-17-46(42)48)62-58(68)72-36-40-13-5-3-6-14-40)21-25-44(64)33-45(65)26-22-39-24-28-53(55(30-39)71-2)75-57(67)51(32-43-35-61-49-20-12-10-18-47(43)49)63-59(69)73-37-41-15-7-4-8-16-41/h3-30,33-35,50-51,60-61,64H,31-32,36-37H2,1-2H3,(H,62,68)(H,63,69)/b25-21+,26-22+,44-33-/t50-,51-/m0/s1
InChIKeyCWIWHQAQCOAVNR-YMXUPZITSA-N
XLogP10.29
TPSA216.60 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.08
LogP ≤ 510.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [4-[(1E,3Z,6E)-3-hydroxy-7-[4-[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3Z,6E)-3-hydroxy-7-[4-[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [4-[(1E,3Z,6E)-3-hydroxy-7-[4-[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate (CID 162671316) is [4-[(1E,3Z,6E)-3-hydroxy-7-[4-[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [4-[(1E,3Z,6E)-3-hydroxy-7-[4-[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [4-[(1E,3Z,6E)-3-hydroxy-7-[4-[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate is COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OCc3ccccc3)c(OC)c2)ccc1OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of [4-[(1E,3Z,6E)-3-hydroxy-7-[4-[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is CWIWHQAQCOAVNR-YMXUPZITSA-N. The full InChI is InChI=1S/C59H52N4O12/c1-70-54-29-38(23-27-52(54)74-56(66)50(31-42-34-60-48-19-11-9-17-46(42)48)62-58(68)72-36-40-13-5-3-6-14-40)21-25-44(64)33-45(65)26-22-39-24-28-53(55(30-39)71-2)75-57(67)51(32-43-35-61-49-20-12-10-18-47(43)49)63-59(69)73-37-41-15-7-4-8-16-41/h3-30,33-35,50-51,60-61,64H,31-32,36-37H2,1-2H3,(H,62,68)(H,63,69)/b25-21+,26-22+,44-33-/t50-,51-/m0/s1.
What are the key properties of [4-[(1E,3Z,6E)-3-hydroxy-7-[4-[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
[4-[(1E,3Z,6E)-3-hydroxy-7-[4-[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 1009.08 g/mol, XLogP of 10.29, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,3Z,6E)-3-hydroxy-7-[4-[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 162671316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).