(2S)-2-[[(1R)-1-[3-[2-[2-[[2-[3-[(3S)-5-[3,4-bis(hydroxymethyl)phenyl]-1-oxo-1-[(2S)-1-(pentan-3-ylcarbamoyl)piperidin-2-yl]pentan-3-yl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propoxy]methyl]-N-pentan-3-ylpiperidine-1-carboxamide

C65H92N6O12 — CID 88569462

IUPAC(2S)-2-[[(1R)-1-[3-[2-[2-[[2-[3-[(3S)-5-[3,4-bis(hydroxymethyl)phenyl]-1-oxo-1-[(2S)-1-(pentan-3-ylcarbamoyl)piperidin-2-yl]pentan-3-yl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propoxy]methyl]-N-pentan-3-ylpiperidine-1-carboxamide
SMILESCCC(CC)NC(=O)N1CCCC[C@H]1CO[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCNC(=O)COc2cccc([C@@H](CCc3ccc(CO)c(CO)c3)CC(=O)[C@@H]3CCCCN3C(=O)NC(CC)CC)c2)c1
InChIInChI=1S/C65H92N6O12/c1-7-52(8-2)68-64(77)70-33-13-11-19-54(70)42-83-59(29-25-46-26-30-60(79-5)61(36-46)80-6)49-18-16-21-56(38-49)82-44-63(76)67-32-31-66-62(75)43-81-55-20-15-17-47(37-55)48(27-23-45-24-28-50(40-72)51(35-45)41-73)39-58(74)57-22-12-14-34-71(57)65(78)69-53(9-3)10-4/h15-18,20-21,24,26,28,30,35-38,48,52-54,57,59,72-73H,7-14,19,22-23,25,27,29,31-34,39-44H2,1-6H3,(H,66,75)(H,67,76)(H,68,77)(H,69,78)/t48-,54-,57-,59+/m0/s1
InChIKeyQNSFVQFZRNHGHU-RIFBSAEJSA-N
MW1149.48 g/mol
LogP9.25
Rot. Bonds33

About (2S)-2-[[(1R)-1-[3-[2-[2-[[2-[3-[(3S)-5-[3,4-bis(hydroxymethyl)phenyl]-1-oxo-1-[(2S)-1-(pentan-3-ylcarbamoyl)piperidin-2-yl]pentan-3-yl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propoxy]methyl]-N-pentan-3-ylpiperidine-1-carboxamide

(2S)-2-[[(1R)-1-[3-[2-[2-[[2-[3-[(3S)-5-[3,4-bis(hydroxymethyl)phenyl]-1-oxo-1-[(2S)-1-(pentan-3-ylcarbamoyl)piperidin-2-yl]pentan-3-yl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propoxy]methyl]-N-pentan-3-ylpiperidine-1-carboxamide (PubChem CID 88569462) has the molecular formula C65H92N6O12 and a molecular weight of 1149.48 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-[3-[2-[2-[[2-[3-[(3S)-5-[3,4-bis(hydroxymethyl)phenyl]-1-oxo-1-[(2S)-1-(pentan-3-ylcarbamoyl)piperidin-2-yl]pentan-3-yl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propoxy]methyl]-N-pentan-3-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-[3-[2-[2-[[2-[3-[(3S)-5-[3,4-bis(hydroxymethyl)phenyl]-1-oxo-1-[(2S)-1-(pentan-3-ylcarbamoyl)piperidin-2-yl]pentan-3-yl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propoxy]methyl]-N-pentan-3-ylpiperidine-1-carboxamide
PubChem CID88569462
Molecular FormulaC65H92N6O12
Molecular Weight1149.48 g/mol
Exact Mass1148.68
IUPAC Name(2S)-2-[[(1R)-1-[3-[2-[2-[[2-[3-[(3S)-5-[3,4-bis(hydroxymethyl)phenyl]-1-oxo-1-[(2S)-1-(pentan-3-ylcarbamoyl)piperidin-2-yl]pentan-3-yl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propoxy]methyl]-N-pentan-3-ylpiperidine-1-carboxamide
SMILESCCC(CC)NC(=O)N1CCCC[C@H]1CO[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCNC(=O)COc2cccc([C@@H](CCc3ccc(CO)c(CO)c3)CC(=O)[C@@H]3CCCCN3C(=O)NC(CC)CC)c2)c1
InChIInChI=1S/C65H92N6O12/c1-7-52(8-2)68-64(77)70-33-13-11-19-54(70)42-83-59(29-25-46-26-30-60(79-5)61(36-46)80-6)49-18-16-21-56(38-49)82-44-63(76)67-32-31-66-62(75)43-81-55-20-15-17-47(37-55)48(27-23-45-24-28-50(40-72)51(35-45)41-73)39-58(74)57-22-12-14-34-71(57)65(78)69-53(9-3)10-4/h15-18,20-21,24,26,28,30,35-38,48,52-54,57,59,72-73H,7-14,19,22-23,25,27,29,31-34,39-44H2,1-6H3,(H,66,75)(H,67,76)(H,68,77)(H,69,78)/t48-,54-,57-,59+/m0/s1
InChIKeyQNSFVQFZRNHGHU-RIFBSAEJSA-N
XLogP9.25
TPSA226.56 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001149.48
LogP ≤ 59.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1R)-1-[3-[2-[2-[[2-[3-[(3S)-5-[3,4-bis(hydroxymethyl)phenyl]-1-oxo-1-[(2S)-1-(pentan-3-ylcarbamoyl)piperidin-2-yl]pentan-3-yl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propoxy]methyl]-N-pentan-3-ylpiperidine-1-carboxamide with MolForge

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Related Compounds

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3-ethyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylate
CID 58696181
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 66743021
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-[2-[[2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]ethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
CID 59042432
[3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
CID 59042424
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-(2-sulfanylethylamino)ethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;methane
CID 158367440
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[[2-[[[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]methyl]-3-(dimethylamino)propyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
CID 78357784
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-(3H-inden-1-yl)ethylamino]-2-oxoethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 157136195
2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-oxo-1-[(2S)-piperidin-2-yl]pentan-3-yl]phenoxy]acetic acid
CID 170059119
2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
CID 54461794
2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
CID 71612229
2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]-N-[6-[4-[(2,6-dioxopiperidin-3-yl)-methylsulfamoyl]anilino]hexyl]acetamide
CID 138467198
2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-[1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]ethenoxy]propyl]phenoxy]acetic acid
CID 69000981

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-[3-[2-[2-[[2-[3-[(3S)-5-[3,4-bis(hydroxymethyl)phenyl]-1-oxo-1-[(2S)-1-(pentan-3-ylcarbamoyl)piperidin-2-yl]pentan-3-yl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propoxy]methyl]-N-pentan-3-ylpiperidine-1-carboxamide?
The IUPAC name of (2S)-2-[[(1R)-1-[3-[2-[2-[[2-[3-[(3S)-5-[3,4-bis(hydroxymethyl)phenyl]-1-oxo-1-[(2S)-1-(pentan-3-ylcarbamoyl)piperidin-2-yl]pentan-3-yl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propoxy]methyl]-N-pentan-3-ylpiperidine-1-carboxamide (CID 88569462) is (2S)-2-[[(1R)-1-[3-[2-[2-[[2-[3-[(3S)-5-[3,4-bis(hydroxymethyl)phenyl]-1-oxo-1-[(2S)-1-(pentan-3-ylcarbamoyl)piperidin-2-yl]pentan-3-yl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propoxy]methyl]-N-pentan-3-ylpiperidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[[(1R)-1-[3-[2-[2-[[2-[3-[(3S)-5-[3,4-bis(hydroxymethyl)phenyl]-1-oxo-1-[(2S)-1-(pentan-3-ylcarbamoyl)piperidin-2-yl]pentan-3-yl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propoxy]methyl]-N-pentan-3-ylpiperidine-1-carboxamide?
The canonical SMILES for (2S)-2-[[(1R)-1-[3-[2-[2-[[2-[3-[(3S)-5-[3,4-bis(hydroxymethyl)phenyl]-1-oxo-1-[(2S)-1-(pentan-3-ylcarbamoyl)piperidin-2-yl]pentan-3-yl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propoxy]methyl]-N-pentan-3-ylpiperidine-1-carboxamide is CCC(CC)NC(=O)N1CCCC[C@H]1CO[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCNC(=O)COc2cccc([C@@H](CCc3ccc(CO)c(CO)c3)CC(=O)[C@@H]3CCCCN3C(=O)NC(CC)CC)c2)c1.
What is the InChIKey of (2S)-2-[[(1R)-1-[3-[2-[2-[[2-[3-[(3S)-5-[3,4-bis(hydroxymethyl)phenyl]-1-oxo-1-[(2S)-1-(pentan-3-ylcarbamoyl)piperidin-2-yl]pentan-3-yl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propoxy]methyl]-N-pentan-3-ylpiperidine-1-carboxamide?
The InChIKey is QNSFVQFZRNHGHU-RIFBSAEJSA-N. The full InChI is InChI=1S/C65H92N6O12/c1-7-52(8-2)68-64(77)70-33-13-11-19-54(70)42-83-59(29-25-46-26-30-60(79-5)61(36-46)80-6)49-18-16-21-56(38-49)82-44-63(76)67-32-31-66-62(75)43-81-55-20-15-17-47(37-55)48(27-23-45-24-28-50(40-72)51(35-45)41-73)39-58(74)57-22-12-14-34-71(57)65(78)69-53(9-3)10-4/h15-18,20-21,24,26,28,30,35-38,48,52-54,57,59,72-73H,7-14,19,22-23,25,27,29,31-34,39-44H2,1-6H3,(H,66,75)(H,67,76)(H,68,77)(H,69,78)/t48-,54-,57-,59+/m0/s1.
What are the key properties of (2S)-2-[[(1R)-1-[3-[2-[2-[[2-[3-[(3S)-5-[3,4-bis(hydroxymethyl)phenyl]-1-oxo-1-[(2S)-1-(pentan-3-ylcarbamoyl)piperidin-2-yl]pentan-3-yl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propoxy]methyl]-N-pentan-3-ylpiperidine-1-carboxamide?
(2S)-2-[[(1R)-1-[3-[2-[2-[[2-[3-[(3S)-5-[3,4-bis(hydroxymethyl)phenyl]-1-oxo-1-[(2S)-1-(pentan-3-ylcarbamoyl)piperidin-2-yl]pentan-3-yl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propoxy]methyl]-N-pentan-3-ylpiperidine-1-carboxamide has a molecular weight of 1149.48 g/mol, XLogP of 9.25, 33 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-[3-[2-[2-[[2-[3-[(3S)-5-[3,4-bis(hydroxymethyl)phenyl]-1-oxo-1-[(2S)-1-(pentan-3-ylcarbamoyl)piperidin-2-yl]pentan-3-yl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propoxy]methyl]-N-pentan-3-ylpiperidine-1-carboxamide is sourced from PubChem (CID 88569462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).