benzyl (4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoate;(4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoic acid;3,4-dimethoxy-N-[(2S)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]benzamide;4-(2-hydroxyethoxy)-N-[(2S)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[(2R)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3,4-dimethoxybenzamide

C176H172N12O39S6 — CID 159238944

IUPACbenzyl (4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoate;(4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoic acid;3,4-dimethoxy-N-[(2S)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]benzamide;4-(2-hydroxyethoxy)-N-[(2S)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[(2R)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](CO)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCO.COc1cc(C(=O)N[C@H](CO)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCO.COc1ccc(C(=O)N[C@@H](C)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)cc1OC.COc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)cc1OC.COc1ccc(C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)cc1OC.COc1ccc(C(=O)N[C@@H](CCO)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)cc1OC
InChIInChI=1S/C36H34N2O7S.C29H28N2O7S.2C28H28N2O7S.C28H28N2O6S.C27H26N2O5S/c1-22-9-8-12-25-26(21-46-35(22)25)33-30(43-3)17-14-27(37-33)34(40)28(15-18-32(39)45-20-23-10-6-5-7-11-23)38-36(41)24-13-16-29(42-2)31(19-24)44-4;1-16-6-5-7-18-19(15-39-28(16)18)26-23(37-3)12-9-20(30-26)27(34)21(10-13-25(32)33)31-29(35)17-8-11-22(36-2)24(14-17)38-4;2*1-16-5-4-6-18-19(15-38-27(16)18)25-23(35-2)10-8-20(29-25)26(33)21(14-32)30-28(34)17-7-9-22(37-12-11-31)24(13-17)36-3;1-16-6-5-7-18-19(15-37-27(16)18)25-23(35-3)11-9-20(29-25)26(32)21(12-13-31)30-28(33)17-8-10-22(34-2)24(14-17)36-4;1-15-7-6-8-18-19(14-35-26(15)18)24-22(33-4)12-10-20(29-24)25(30)16(2)28-27(31)17-9-11-21(32-3)23(13-17)34-5/h5-14,16-17,19,21,28H,15,18,20H2,1-4H3,(H,38,41);5-9,11-12,14-15,21H,10,13H2,1-4H3,(H,31,35)(H,32,33);2*4-10,13,15,21,31-32H,11-12,14H2,1-3H3,(H,30,34);5-11,14-15,21,31H,12-13H2,1-4H3,(H,30,33);6-14,16H,1-5H3,(H,28,31)/t28-;4*21-;16-/m001000/s1
InChIKeyKTVCSOCVHHHUIQ-UCXKVDHBSA-N
MW3271.76 g/mol
LogP29.17
Rot. Bonds64

About benzyl (4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoate;(4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoic acid;3,4-dimethoxy-N-[(2S)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]benzamide;4-(2-hydroxyethoxy)-N-[(2S)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[(2R)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3,4-dimethoxybenzamide

benzyl (4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoate;(4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoic acid;3,4-dimethoxy-N-[(2S)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]benzamide;4-(2-hydroxyethoxy)-N-[(2S)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[(2R)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3,4-dimethoxybenzamide (PubChem CID 159238944) has the molecular formula C176H172N12O39S6 and a molecular weight of 3271.76 g/mol. Its IUPAC name is benzyl (4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoate;(4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoic acid;3,4-dimethoxy-N-[(2S)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]benzamide;4-(2-hydroxyethoxy)-N-[(2S)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[(2R)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound Namebenzyl (4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoate;(4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoic acid;3,4-dimethoxy-N-[(2S)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]benzamide;4-(2-hydroxyethoxy)-N-[(2S)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[(2R)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3,4-dimethoxybenzamide
PubChem CID159238944
Molecular FormulaC176H172N12O39S6
Molecular Weight3271.76 g/mol
Exact Mass3269.02
IUPAC Namebenzyl (4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoate;(4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoic acid;3,4-dimethoxy-N-[(2S)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]benzamide;4-(2-hydroxyethoxy)-N-[(2S)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[(2R)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](CO)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCO.COc1cc(C(=O)N[C@H](CO)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCO.COc1ccc(C(=O)N[C@@H](C)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)cc1OC.COc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)cc1OC.COc1ccc(C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)cc1OC.COc1ccc(C(=O)N[C@@H](CCO)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)cc1OC
InChIInChI=1S/C36H34N2O7S.C29H28N2O7S.2C28H28N2O7S.C28H28N2O6S.C27H26N2O5S/c1-22-9-8-12-25-26(21-46-35(22)25)33-30(43-3)17-14-27(37-33)34(40)28(15-18-32(39)45-20-23-10-6-5-7-11-23)38-36(41)24-13-16-29(42-2)31(19-24)44-4;1-16-6-5-7-18-19(15-39-28(16)18)26-23(37-3)12-9-20(30-26)27(34)21(10-13-25(32)33)31-29(35)17-8-11-22(36-2)24(14-17)38-4;2*1-16-5-4-6-18-19(15-38-27(16)18)25-23(35-2)10-8-20(29-25)26(33)21(14-32)30-28(34)17-7-9-22(37-12-11-31)24(13-17)36-3;1-16-6-5-7-18-19(15-37-27(16)18)25-23(35-3)11-9-20(29-25)26(32)21(12-13-31)30-28(33)17-8-10-22(34-2)24(14-17)36-4;1-15-7-6-8-18-19(14-35-26(15)18)24-22(33-4)12-10-20(29-24)25(30)16(2)28-27(31)17-9-11-21(32-3)23(13-17)34-5/h5-14,16-17,19,21,28H,15,18,20H2,1-4H3,(H,38,41);5-9,11-12,14-15,21H,10,13H2,1-4H3,(H,31,35)(H,32,33);2*4-10,13,15,21,31-32H,11-12,14H2,1-3H3,(H,30,34);5-11,14-15,21,31H,12-13H2,1-4H3,(H,30,33);6-14,16H,1-5H3,(H,28,31)/t28-;4*21-;16-/m001000/s1
InChIKeyKTVCSOCVHHHUIQ-UCXKVDHBSA-N
XLogP29.17
TPSA685.25 Ų
H-Bond Donors12
H-Bond Acceptors50
Rotatable Bonds64
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003271.76
LogP ≤ 529.17
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1050

Analyze benzyl (4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoate;(4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoic acid;3,4-dimethoxy-N-[(2S)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]benzamide;4-(2-hydroxyethoxy)-N-[(2S)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[(2R)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3,4-dimethoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoate;(4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoic acid;3,4-dimethoxy-N-[(2S)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]benzamide;4-(2-hydroxyethoxy)-N-[(2S)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[(2R)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3,4-dimethoxybenzamide?
The IUPAC name of benzyl (4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoate;(4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoic acid;3,4-dimethoxy-N-[(2S)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]benzamide;4-(2-hydroxyethoxy)-N-[(2S)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[(2R)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3,4-dimethoxybenzamide (CID 159238944) is benzyl (4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoate;(4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoic acid;3,4-dimethoxy-N-[(2S)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]benzamide;4-(2-hydroxyethoxy)-N-[(2S)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[(2R)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for benzyl (4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoate;(4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoic acid;3,4-dimethoxy-N-[(2S)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]benzamide;4-(2-hydroxyethoxy)-N-[(2S)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[(2R)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for benzyl (4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoate;(4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoic acid;3,4-dimethoxy-N-[(2S)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]benzamide;4-(2-hydroxyethoxy)-N-[(2S)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[(2R)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3,4-dimethoxybenzamide is COc1cc(C(=O)N[C@@H](CO)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCO.COc1cc(C(=O)N[C@H](CO)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCO.COc1ccc(C(=O)N[C@@H](C)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)cc1OC.COc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)cc1OC.COc1ccc(C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)cc1OC.COc1ccc(C(=O)N[C@@H](CCO)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)cc1OC.
What is the InChIKey of benzyl (4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoate;(4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoic acid;3,4-dimethoxy-N-[(2S)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]benzamide;4-(2-hydroxyethoxy)-N-[(2S)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[(2R)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3,4-dimethoxybenzamide?
The InChIKey is KTVCSOCVHHHUIQ-UCXKVDHBSA-N. The full InChI is InChI=1S/C36H34N2O7S.C29H28N2O7S.2C28H28N2O7S.C28H28N2O6S.C27H26N2O5S/c1-22-9-8-12-25-26(21-46-35(22)25)33-30(43-3)17-14-27(37-33)34(40)28(15-18-32(39)45-20-23-10-6-5-7-11-23)38-36(41)24-13-16-29(42-2)31(19-24)44-4;1-16-6-5-7-18-19(15-39-28(16)18)26-23(37-3)12-9-20(30-26)27(34)21(10-13-25(32)33)31-29(35)17-8-11-22(36-2)24(14-17)38-4;2*1-16-5-4-6-18-19(15-38-27(16)18)25-23(35-2)10-8-20(29-25)26(33)21(14-32)30-28(34)17-7-9-22(37-12-11-31)24(13-17)36-3;1-16-6-5-7-18-19(15-37-27(16)18)25-23(35-3)11-9-20(29-25)26(32)21(12-13-31)30-28(33)17-8-10-22(34-2)24(14-17)36-4;1-15-7-6-8-18-19(14-35-26(15)18)24-22(33-4)12-10-20(29-24)25(30)16(2)28-27(31)17-9-11-21(32-3)23(13-17)34-5/h5-14,16-17,19,21,28H,15,18,20H2,1-4H3,(H,38,41);5-9,11-12,14-15,21H,10,13H2,1-4H3,(H,31,35)(H,32,33);2*4-10,13,15,21,31-32H,11-12,14H2,1-3H3,(H,30,34);5-11,14-15,21,31H,12-13H2,1-4H3,(H,30,33);6-14,16H,1-5H3,(H,28,31)/t28-;4*21-;16-/m001000/s1.
What are the key properties of benzyl (4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoate;(4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoic acid;3,4-dimethoxy-N-[(2S)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]benzamide;4-(2-hydroxyethoxy)-N-[(2S)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[(2R)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3,4-dimethoxybenzamide?
benzyl (4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoate;(4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoic acid;3,4-dimethoxy-N-[(2S)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]benzamide;4-(2-hydroxyethoxy)-N-[(2S)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[(2R)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 3271.76 g/mol, XLogP of 29.17, 64 rotatable bonds, 12 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoate;(4S)-4-[(3,4-dimethoxybenzoyl)amino]-5-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-5-oxopentanoic acid;3,4-dimethoxy-N-[(2S)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]benzamide;4-(2-hydroxyethoxy)-N-[(2S)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[(2R)-3-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]-3-methoxybenzamide;N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 159238944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).