[(1R)-1-[3-[2-[2-[2-[[4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

C75H98N8O14 — CID 164675309

IUPAC[(1R)-1-[3-[2-[2-[2-[[4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
SMILESCC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCOCCNC(=O)c2ccc(Nc3cc(C(=O)N4CCC(N5CCCC5)CC4)ccc3C(=O)N3CCC(N4CCCC4)CC3)cc2)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C75H98N8O14/c1-7-60(55-48-67(92-4)70(94-6)68(49-55)93-5)74(88)83-38-9-8-17-63(83)75(89)97-64(26-18-51-19-27-65(90-2)66(45-51)91-3)53-15-14-16-59(46-53)96-50-69(84)76-32-43-95-44-33-77-71(85)52-20-23-56(24-21-52)78-62-47-54(72(86)81-39-28-57(29-40-81)79-34-10-11-35-79)22-25-61(62)73(87)82-41-30-58(31-42-82)80-36-12-13-37-80/h14-16,19-25,27,45-49,57-58,60,63-64,78H,7-13,17-18,26,28-44,50H2,1-6H3,(H,76,84)(H,77,85)/t60-,63-,64+/m0/s1
InChIKeyXOMHTFAECUCWOJ-YZUGWFBRSA-N
MW1335.65 g/mol
LogP9.61
Rot. Bonds30

About [(1R)-1-[3-[2-[2-[2-[[4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

[(1R)-1-[3-[2-[2-[2-[[4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 164675309) has the molecular formula C75H98N8O14 and a molecular weight of 1335.65 g/mol. Its IUPAC name is [(1R)-1-[3-[2-[2-[2-[[4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-[3-[2-[2-[2-[[4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
PubChem CID164675309
Molecular FormulaC75H98N8O14
Molecular Weight1335.65 g/mol
Exact Mass1334.72
IUPAC Name[(1R)-1-[3-[2-[2-[2-[[4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
SMILESCC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCOCCNC(=O)c2ccc(Nc3cc(C(=O)N4CCC(N5CCCC5)CC4)ccc3C(=O)N3CCC(N4CCCC4)CC3)cc2)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C75H98N8O14/c1-7-60(55-48-67(92-4)70(94-6)68(49-55)93-5)74(88)83-38-9-8-17-63(83)75(89)97-64(26-18-51-19-27-65(90-2)66(45-51)91-3)53-15-14-16-59(46-53)96-50-69(84)76-32-43-95-44-33-77-71(85)52-20-23-56(24-21-52)78-62-47-54(72(86)81-39-28-57(29-40-81)79-34-10-11-35-79)22-25-61(62)73(87)82-41-30-58(31-42-82)80-36-12-13-37-80/h14-16,19-25,27,45-49,57-58,60,63-64,78H,7-13,17-18,26,28-44,50H2,1-6H3,(H,76,84)(H,77,85)/t60-,63-,64+/m0/s1
InChIKeyXOMHTFAECUCWOJ-YZUGWFBRSA-N
XLogP9.61
TPSA228.55 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001335.65
LogP ≤ 59.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(1R)-1-[3-[2-[2-[2-[[4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-[2-[2-[2-[[4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?
The IUPAC name of [(1R)-1-[3-[2-[2-[2-[[4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (CID 164675309) is [(1R)-1-[3-[2-[2-[2-[[4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.
What is the SMILES notation for [(1R)-1-[3-[2-[2-[2-[[4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?
The canonical SMILES for [(1R)-1-[3-[2-[2-[2-[[4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCOCCNC(=O)c2ccc(Nc3cc(C(=O)N4CCC(N5CCCC5)CC4)ccc3C(=O)N3CCC(N4CCCC4)CC3)cc2)c1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [(1R)-1-[3-[2-[2-[2-[[4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?
The InChIKey is XOMHTFAECUCWOJ-YZUGWFBRSA-N. The full InChI is InChI=1S/C75H98N8O14/c1-7-60(55-48-67(92-4)70(94-6)68(49-55)93-5)74(88)83-38-9-8-17-63(83)75(89)97-64(26-18-51-19-27-65(90-2)66(45-51)91-3)53-15-14-16-59(46-53)96-50-69(84)76-32-43-95-44-33-77-71(85)52-20-23-56(24-21-52)78-62-47-54(72(86)81-39-28-57(29-40-81)79-34-10-11-35-79)22-25-61(62)73(87)82-41-30-58(31-42-82)80-36-12-13-37-80/h14-16,19-25,27,45-49,57-58,60,63-64,78H,7-13,17-18,26,28-44,50H2,1-6H3,(H,76,84)(H,77,85)/t60-,63-,64+/m0/s1.
What are the key properties of [(1R)-1-[3-[2-[2-[2-[[4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?
[(1R)-1-[3-[2-[2-[2-[[4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 1335.65 g/mol, XLogP of 9.61, 30 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-[2-[2-[2-[[4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 164675309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).