(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide

C56H62FN9O9S — CID 164611120

IUPAC(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)COCCOCc2cn(CCOc3ccc(Cn4c(-c5ccc(O)cc5)c(C)c5cc(O)ccc54)cc3)nn2)CC1
InChIInChI=1S/C56H62FN9O9S/c1-35-46-29-44(68)16-19-48(46)66(52(35)39-10-14-43(67)15-11-39)30-37-6-17-45(18-7-37)75-26-25-64-31-42(61-62-64)32-73-27-28-74-33-50(69)63-23-20-38(21-24-63)51(60-54(71)36(2)58-3)56(72)65-22-4-5-49(65)55-59-47(34-76-55)53(70)40-8-12-41(57)13-9-40/h6-19,29,31,34,36,38,49,51,58,67-68H,4-5,20-28,30,32-33H2,1-3H3,(H,60,71)/t36-,49+,51+/m1/s1
InChIKeyYEEUOMSQXQPNAQ-CSBIJYFXSA-N
MW1056.23 g/mol
LogP6.80
Rot. Bonds22

About (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 164611120) has the molecular formula C56H62FN9O9S and a molecular weight of 1056.23 g/mol. Its IUPAC name is (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID164611120
Molecular FormulaC56H62FN9O9S
Molecular Weight1056.23 g/mol
Exact Mass1055.44
IUPAC Name(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)COCCOCc2cn(CCOc3ccc(Cn4c(-c5ccc(O)cc5)c(C)c5cc(O)ccc54)cc3)nn2)CC1
InChIInChI=1S/C56H62FN9O9S/c1-35-46-29-44(68)16-19-48(46)66(52(35)39-10-14-43(67)15-11-39)30-37-6-17-45(18-7-37)75-26-25-64-31-42(61-62-64)32-73-27-28-74-33-50(69)63-23-20-38(21-24-63)51(60-54(71)36(2)58-3)56(72)65-22-4-5-49(65)55-59-47(34-76-55)53(70)40-8-12-41(57)13-9-40/h6-19,29,31,34,36,38,49,51,58,67-68H,4-5,20-28,30,32-33H2,1-3H3,(H,60,71)/t36-,49+,51+/m1/s1
InChIKeyYEEUOMSQXQPNAQ-CSBIJYFXSA-N
XLogP6.80
TPSA215.50 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.23
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 164611120) is (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)COCCOCc2cn(CCOc3ccc(Cn4c(-c5ccc(O)cc5)c(C)c5cc(O)ccc54)cc3)nn2)CC1.
What is the InChIKey of (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is YEEUOMSQXQPNAQ-CSBIJYFXSA-N. The full InChI is InChI=1S/C56H62FN9O9S/c1-35-46-29-44(68)16-19-48(46)66(52(35)39-10-14-43(67)15-11-39)30-37-6-17-45(18-7-37)75-26-25-64-31-42(61-62-64)32-73-27-28-74-33-50(69)63-23-20-38(21-24-63)51(60-54(71)36(2)58-3)56(72)65-22-4-5-49(65)55-59-47(34-76-55)53(70)40-8-12-41(57)13-9-40/h6-19,29,31,34,36,38,49,51,58,67-68H,4-5,20-28,30,32-33H2,1-3H3,(H,60,71)/t36-,49+,51+/m1/s1.
What are the key properties of (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1056.23 g/mol, XLogP of 6.80, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 164611120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).