CID 169429777

C216H266BBr2N6O38S5Si3 — CID 169429777

IUPAC—
SMILESCC(C)(C)[Si](O[C@@H]1CC(=O)N[C@H]1CO)(c1ccccc1)c1ccccc1.CCCCCC(O)c1ccc(N2C(=O)C[C@@H](O)[C@@H]2COCc2ccc(C(=O)O)s2)cc1.CCCCCC(O)c1ccc(N2C(=O)C[C@@H](O)[C@@H]2COCc2ccc(C(=O)OC)s2)cc1.CCCCCC(OCc1ccc(OC)cc1)c1ccc(Br)cc1.CCCCCC(OCc1ccc(OC)cc1)c1ccc(N2C(=O)C[C@@H](O)[C@@H]2COCc2ccc(C(=O)OC)s2)cc1.CCCCCC(OCc1ccc(OC)cc1)c1ccc(N2C(=O)C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2CO)cc1.CCCCCC(OCc1ccc(OC)cc1)c1ccc(N2C(=O)C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2COCc2ccc(C(=O)OC)s2)cc1.COC(=O)c1ccc(CBr)s1.[B]
InChIInChI=1S/C48H57NO7SSi.C41H51NO5Si.C32H39NO7S.C24H31NO6S.C23H29NO6S.C21H27NO3Si.C20H25BrO2.C7H7BrO2S.B/c1-7-8-11-20-43(55-32-35-21-27-38(52-5)28-22-35)36-23-25-37(26-24-36)49-42(34-54-33-39-29-30-45(57-39)47(51)53-6)44(31-46(49)50)56-58(48(2,3)4,40-16-12-9-13-17-40)41-18-14-10-15-19-41;1-6-7-10-19-38(46-30-31-20-26-34(45-5)27-21-31)32-22-24-33(25-23-32)42-37(29-43)39(28-40(42)44)47-48(41(2,3)4,35-15-11-8-12-16-35)36-17-13-9-14-18-36;1-4-5-6-7-29(40-19-22-8-14-25(37-2)15-9-22)23-10-12-24(13-11-23)33-27(28(34)18-31(33)35)21-39-20-26-16-17-30(41-26)32(36)38-3;1-3-4-5-6-20(26)16-7-9-17(10-8-16)25-19(21(27)13-23(25)28)15-31-14-18-11-12-22(32-18)24(29)30-2;1-2-3-4-5-19(25)15-6-8-16(9-7-15)24-18(20(26)12-22(24)27)14-30-13-17-10-11-21(31-17)23(28)29;1-21(2,3)26(16-10-6-4-7-11-16,17-12-8-5-9-13-17)25-19-14-20(24)22-18(19)15-23;1-3-4-5-6-20(17-9-11-18(21)12-10-17)23-15-16-7-13-19(22-2)14-8-16;1-10-7(9)6-3-2-5(4-8)11-6;/h9-10,12-19,21-30,42-44H,7-8,11,20,31-34H2,1-6H3;8-9,11-18,20-27,37-39,43H,6-7,10,19,28-30H2,1-5H3;8-17,27-29,34H,4-7,18-21H2,1-3H3;7-12,19-21,26-27H,3-6,13-15H2,1-2H3;6-11,18-20,25-26H,2-5,12-14H2,1H3,(H,28,29);4-13,18-19,23H,14-15H2,1-3H3,(H,22,24);7-14,20H,3-6,15H2,1-2H3;2-3H,4H2,1H3;/t42-,43?,44+;37-,38?,39+;27-,28+,29?;19-,20?,21+;18-,19?,20+;18-,19+;;;/m000000.../s1
InChIKeyPSJJAHNRQVKFNB-RWJZLCRFSA-N
MW3969.72 g/mol
LogP41.02
Rot. Bonds87

About CID 169429777

CID 169429777 (PubChem CID 169429777) has the molecular formula C216H266BBr2N6O38S5Si3 and a molecular weight of 3969.72 g/mol.

Molecular Properties

Compound NameCID 169429777
PubChem CID169429777
Molecular FormulaC216H266BBr2N6O38S5Si3
Molecular Weight3969.72 g/mol
Exact Mass3964.54
IUPAC Name—
SMILESCC(C)(C)[Si](O[C@@H]1CC(=O)N[C@H]1CO)(c1ccccc1)c1ccccc1.CCCCCC(O)c1ccc(N2C(=O)C[C@@H](O)[C@@H]2COCc2ccc(C(=O)O)s2)cc1.CCCCCC(O)c1ccc(N2C(=O)C[C@@H](O)[C@@H]2COCc2ccc(C(=O)OC)s2)cc1.CCCCCC(OCc1ccc(OC)cc1)c1ccc(Br)cc1.CCCCCC(OCc1ccc(OC)cc1)c1ccc(N2C(=O)C[C@@H](O)[C@@H]2COCc2ccc(C(=O)OC)s2)cc1.CCCCCC(OCc1ccc(OC)cc1)c1ccc(N2C(=O)C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2CO)cc1.CCCCCC(OCc1ccc(OC)cc1)c1ccc(N2C(=O)C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2COCc2ccc(C(=O)OC)s2)cc1.COC(=O)c1ccc(CBr)s1.[B]
InChIInChI=1S/C48H57NO7SSi.C41H51NO5Si.C32H39NO7S.C24H31NO6S.C23H29NO6S.C21H27NO3Si.C20H25BrO2.C7H7BrO2S.B/c1-7-8-11-20-43(55-32-35-21-27-38(52-5)28-22-35)36-23-25-37(26-24-36)49-42(34-54-33-39-29-30-45(57-39)47(51)53-6)44(31-46(49)50)56-58(48(2,3)4,40-16-12-9-13-17-40)41-18-14-10-15-19-41;1-6-7-10-19-38(46-30-31-20-26-34(45-5)27-21-31)32-22-24-33(25-23-32)42-37(29-43)39(28-40(42)44)47-48(41(2,3)4,35-15-11-8-12-16-35)36-17-13-9-14-18-36;1-4-5-6-7-29(40-19-22-8-14-25(37-2)15-9-22)23-10-12-24(13-11-23)33-27(28(34)18-31(33)35)21-39-20-26-16-17-30(41-26)32(36)38-3;1-3-4-5-6-20(26)16-7-9-17(10-8-16)25-19(21(27)13-23(25)28)15-31-14-18-11-12-22(32-18)24(29)30-2;1-2-3-4-5-19(25)15-6-8-16(9-7-15)24-18(20(26)12-22(24)27)14-30-13-17-10-11-21(31-17)23(28)29;1-21(2,3)26(16-10-6-4-7-11-16,17-12-8-5-9-13-17)25-19-14-20(24)22-18(19)15-23;1-3-4-5-6-20(17-9-11-18(21)12-10-17)23-15-16-7-13-19(22-2)14-8-16;1-10-7(9)6-3-2-5(4-8)11-6;/h9-10,12-19,21-30,42-44H,7-8,11,20,31-34H2,1-6H3;8-9,11-18,20-27,37-39,43H,6-7,10,19,28-30H2,1-5H3;8-17,27-29,34H,4-7,18-21H2,1-3H3;7-12,19-21,26-27H,3-6,13-15H2,1-2H3;6-11,18-20,25-26H,2-5,12-14H2,1H3,(H,28,29);4-13,18-19,23H,14-15H2,1-3H3,(H,22,24);7-14,20H,3-6,15H2,1-2H3;2-3H,4H2,1H3;/t42-,43?,44+;37-,38?,39+;27-,28+,29?;19-,20?,21+;18-,19?,20+;18-,19+;;;/m000000.../s1
InChIKeyPSJJAHNRQVKFNB-RWJZLCRFSA-N
XLogP41.02
TPSA553.21 Ų
H-Bond Donors9
H-Bond Acceptors42
Rotatable Bonds87
Heavy Atoms271
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003969.72
LogP ≤ 541.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1042

Analyze CID 169429777 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
CID 161217379
5-[[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(1S,2S,5S)-3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxo-2H-pyrrol-2-yl]methoxymethyl]thiophene-2-carboxylate
CID 159730145
(5S)-4-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-[(5-methylthiophen-2-yl)methoxymethyl]pyrrolidin-2-one
CID 71038756
5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 74109136
methyl 5-[3-[(1R,2S,3R)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-methyl-5-oxocyclopentyl]propyl]thiophene-2-carboxylate
CID 58316644
methyl 5-[3-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylate
CID 76650551
5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 24783760
methyl 5-[(Z)-3-[3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-2,5-dioxo-1-phosphanylimidazolidin-4-yl]prop-1-enyl]thiophene-2-carboxylate
CID 59464366
5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid;methyl 5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(2S)-3-isocyano-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]cyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(2S)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(2S)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-(trifluoromethylsulfonyloxy)cyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate
CID 159523787
methyl 5-[[1-[4-[(4-methoxyphenyl)methoxymethyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
CID 70667388
2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
CID 44516936
5-[3-[(1S,5S)-5-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 123956545

Frequently Asked Questions

What is the IUPAC name of CID 169429777?
The IUPAC name of CID 169429777 (CID 169429777) is not available.
What is the SMILES notation for CID 169429777?
The canonical SMILES for CID 169429777 is CC(C)(C)[Si](O[C@@H]1CC(=O)N[C@H]1CO)(c1ccccc1)c1ccccc1.CCCCCC(O)c1ccc(N2C(=O)C[C@@H](O)[C@@H]2COCc2ccc(C(=O)O)s2)cc1.CCCCCC(O)c1ccc(N2C(=O)C[C@@H](O)[C@@H]2COCc2ccc(C(=O)OC)s2)cc1.CCCCCC(OCc1ccc(OC)cc1)c1ccc(Br)cc1.CCCCCC(OCc1ccc(OC)cc1)c1ccc(N2C(=O)C[C@@H](O)[C@@H]2COCc2ccc(C(=O)OC)s2)cc1.CCCCCC(OCc1ccc(OC)cc1)c1ccc(N2C(=O)C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2CO)cc1.CCCCCC(OCc1ccc(OC)cc1)c1ccc(N2C(=O)C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2COCc2ccc(C(=O)OC)s2)cc1.COC(=O)c1ccc(CBr)s1.[B].
What is the InChIKey of CID 169429777?
The InChIKey is PSJJAHNRQVKFNB-RWJZLCRFSA-N. The full InChI is InChI=1S/C48H57NO7SSi.C41H51NO5Si.C32H39NO7S.C24H31NO6S.C23H29NO6S.C21H27NO3Si.C20H25BrO2.C7H7BrO2S.B/c1-7-8-11-20-43(55-32-35-21-27-38(52-5)28-22-35)36-23-25-37(26-24-36)49-42(34-54-33-39-29-30-45(57-39)47(51)53-6)44(31-46(49)50)56-58(48(2,3)4,40-16-12-9-13-17-40)41-18-14-10-15-19-41;1-6-7-10-19-38(46-30-31-20-26-34(45-5)27-21-31)32-22-24-33(25-23-32)42-37(29-43)39(28-40(42)44)47-48(41(2,3)4,35-15-11-8-12-16-35)36-17-13-9-14-18-36;1-4-5-6-7-29(40-19-22-8-14-25(37-2)15-9-22)23-10-12-24(13-11-23)33-27(28(34)18-31(33)35)21-39-20-26-16-17-30(41-26)32(36)38-3;1-3-4-5-6-20(26)16-7-9-17(10-8-16)25-19(21(27)13-23(25)28)15-31-14-18-11-12-22(32-18)24(29)30-2;1-2-3-4-5-19(25)15-6-8-16(9-7-15)24-18(20(26)12-22(24)27)14-30-13-17-10-11-21(31-17)23(28)29;1-21(2,3)26(16-10-6-4-7-11-16,17-12-8-5-9-13-17)25-19-14-20(24)22-18(19)15-23;1-3-4-5-6-20(17-9-11-18(21)12-10-17)23-15-16-7-13-19(22-2)14-8-16;1-10-7(9)6-3-2-5(4-8)11-6;/h9-10,12-19,21-30,42-44H,7-8,11,20,31-34H2,1-6H3;8-9,11-18,20-27,37-39,43H,6-7,10,19,28-30H2,1-5H3;8-17,27-29,34H,4-7,18-21H2,1-3H3;7-12,19-21,26-27H,3-6,13-15H2,1-2H3;6-11,18-20,25-26H,2-5,12-14H2,1H3,(H,28,29);4-13,18-19,23H,14-15H2,1-3H3,(H,22,24);7-14,20H,3-6,15H2,1-2H3;2-3H,4H2,1H3;/t42-,43?,44+;37-,38?,39+;27-,28+,29?;19-,20?,21+;18-,19?,20+;18-,19+;;;/m000000.../s1.
What are the key properties of CID 169429777?
CID 169429777 has a molecular weight of 3969.72 g/mol, XLogP of 41.02, 87 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169429777 is sourced from PubChem (CID 169429777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).