CID 157053920

C246H307B2BrF3KN26O42S — CID 157053920

IUPAC—
SMILESC=C[B-](F)(F)F.C=Cc1ccc2c(c1)CN([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C2=O.CC#N.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(Br)ccc2C1=O.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(CCN3CCCN(C(=O)OCc4ccccc4)CC3)ccc2C1=O.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(CCO)ccc2C1=O.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(CCO)ccc2C1=O.CS.O=C(OCc1ccccc1)N1CCCNCC1.O=C1CC[C@H](N2Cc3cc(CCN4CCCN(C(=O)OCc5ccccc5)CC4)ccc3C2=O)C(=O)N1.O=C1CC[C@H](N2Cc3cc(CCN4CCCN(CCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.O=C1CC[C@H](N2Cc3cc(CCN4CCCNCC4)ccc3C2=O)C(=O)C1.O=CCCCOc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1.[B]C.[K+]
InChIInChI=1S/C46H52N4O5.C32H42N4O6.C28H32N4O5.C26H26O3.C21H27N3O3.2C19H26N2O5.C19H24N2O4.C17H21BrN2O4.C13H18N2O2.C2H3BF3.C2H3N.CH3B.CH4S.K/c51-37-13-18-40-35(30-37)12-17-39(33-7-2-1-3-8-33)44(40)34-10-14-38(15-11-34)55-28-5-4-22-48-23-6-24-49(27-26-48)25-21-32-9-16-41-36(29-32)31-50(46(41)54)42-19-20-43(52)47-45(42)53;1-32(2,3)42-28(37)13-12-27(29(33)38)36-21-25-20-23(10-11-26(25)30(36)39)14-17-34-15-7-16-35(19-18-34)31(40)41-22-24-8-5-4-6-9-24;33-25-10-9-24(26(34)29-25)32-18-22-17-20(7-8-23(22)27(32)35)11-14-30-12-4-13-31(16-15-30)28(36)37-19-21-5-2-1-3-6-21;27-16-4-5-17-29-23-12-8-20(9-13-23)26-24(19-6-2-1-3-7-19)14-10-21-18-22(28)11-15-25(21)26;25-17-3-5-19(20(26)13-17)24-14-16-12-15(2-4-18(16)21(24)27)6-10-23-9-1-7-22-8-11-23;2*1-19(2,3)26-16(23)7-6-15(17(20)24)21-11-13-10-12(8-9-22)4-5-14(13)18(21)25;1-5-12-6-7-14-13(10-12)11-21(18(14)24)15(17(20)23)8-9-16(22)25-19(2,3)4;1-17(2,3)24-14(21)7-6-13(15(19)22)20-9-10-8-11(18)4-5-12(10)16(20)23;16-13(15-9-4-7-14-8-10-15)17-11-12-5-2-1-3-6-12;1-2-3(4,5)6;1-2-3;2*1-2;/h1-3,7-11,13-16,18,29-30,39,42,44,51H,4-6,12,17,19-28,31H2,(H,47,52,53);4-6,8-11,20,27H,7,12-19,21-22H2,1-3H3,(H2,33,38);1-3,5-8,17,24H,4,9-16,18-19H2,(H,29,33,34);1-3,6-9,11-13,15-16,18,24,26,28H,4-5,10,14,17H2;2,4,12,19,22H,1,3,5-11,13-14H2;2*4-5,10,15,22H,6-9,11H2,1-3H3,(H2,20,24);5-7,10,15H,1,8-9,11H2,2-4H3,(H2,20,23);4-5,8,13H,6-7,9H2,1-3H3,(H2,19,22);1-3,5-6,14H,4,7-11H2;2H,1H2;1H3;1H3;2H,1H3;/q;;;;;;;;;;-1;;;;+1/t39-,42+,44+;27-;24-;24-,26+;19-;3*15-;13-;;;;;;/m100100000....../s1
InChIKeyNIXJYJWHRZFPOZ-PBTAMUMQSA-N
MW4529.99 g/mol
LogP27.46
Rot. Bonds67

About CID 157053920

CID 157053920 (PubChem CID 157053920) has the molecular formula C246H307B2BrF3KN26O42S and a molecular weight of 4529.99 g/mol.

Molecular Properties

Compound NameCID 157053920
PubChem CID157053920
Molecular FormulaC246H307B2BrF3KN26O42S
Molecular Weight4529.99 g/mol
Exact Mass4526.14
IUPAC Name—
SMILESC=C[B-](F)(F)F.C=Cc1ccc2c(c1)CN([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C2=O.CC#N.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(Br)ccc2C1=O.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(CCN3CCCN(C(=O)OCc4ccccc4)CC3)ccc2C1=O.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(CCO)ccc2C1=O.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(CCO)ccc2C1=O.CS.O=C(OCc1ccccc1)N1CCCNCC1.O=C1CC[C@H](N2Cc3cc(CCN4CCCN(C(=O)OCc5ccccc5)CC4)ccc3C2=O)C(=O)N1.O=C1CC[C@H](N2Cc3cc(CCN4CCCN(CCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.O=C1CC[C@H](N2Cc3cc(CCN4CCCNCC4)ccc3C2=O)C(=O)C1.O=CCCCOc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1.[B]C.[K+]
InChIInChI=1S/C46H52N4O5.C32H42N4O6.C28H32N4O5.C26H26O3.C21H27N3O3.2C19H26N2O5.C19H24N2O4.C17H21BrN2O4.C13H18N2O2.C2H3BF3.C2H3N.CH3B.CH4S.K/c51-37-13-18-40-35(30-37)12-17-39(33-7-2-1-3-8-33)44(40)34-10-14-38(15-11-34)55-28-5-4-22-48-23-6-24-49(27-26-48)25-21-32-9-16-41-36(29-32)31-50(46(41)54)42-19-20-43(52)47-45(42)53;1-32(2,3)42-28(37)13-12-27(29(33)38)36-21-25-20-23(10-11-26(25)30(36)39)14-17-34-15-7-16-35(19-18-34)31(40)41-22-24-8-5-4-6-9-24;33-25-10-9-24(26(34)29-25)32-18-22-17-20(7-8-23(22)27(32)35)11-14-30-12-4-13-31(16-15-30)28(36)37-19-21-5-2-1-3-6-21;27-16-4-5-17-29-23-12-8-20(9-13-23)26-24(19-6-2-1-3-7-19)14-10-21-18-22(28)11-15-25(21)26;25-17-3-5-19(20(26)13-17)24-14-16-12-15(2-4-18(16)21(24)27)6-10-23-9-1-7-22-8-11-23;2*1-19(2,3)26-16(23)7-6-15(17(20)24)21-11-13-10-12(8-9-22)4-5-14(13)18(21)25;1-5-12-6-7-14-13(10-12)11-21(18(14)24)15(17(20)23)8-9-16(22)25-19(2,3)4;1-17(2,3)24-14(21)7-6-13(15(19)22)20-9-10-8-11(18)4-5-12(10)16(20)23;16-13(15-9-4-7-14-8-10-15)17-11-12-5-2-1-3-6-12;1-2-3(4,5)6;1-2-3;2*1-2;/h1-3,7-11,13-16,18,29-30,39,42,44,51H,4-6,12,17,19-28,31H2,(H,47,52,53);4-6,8-11,20,27H,7,12-19,21-22H2,1-3H3,(H2,33,38);1-3,5-8,17,24H,4,9-16,18-19H2,(H,29,33,34);1-3,6-9,11-13,15-16,18,24,26,28H,4-5,10,14,17H2;2,4,12,19,22H,1,3,5-11,13-14H2;2*4-5,10,15,22H,6-9,11H2,1-3H3,(H2,20,24);5-7,10,15H,1,8-9,11H2,2-4H3,(H2,20,23);4-5,8,13H,6-7,9H2,1-3H3,(H2,19,22);1-3,5-6,14H,4,7-11H2;2H,1H2;1H3;1H3;2H,1H3;/q;;;;;;;;;;-1;;;;+1/t39-,42+,44+;27-;24-;24-,26+;19-;3*15-;13-;;;;;;/m100100000....../s1
InChIKeyNIXJYJWHRZFPOZ-PBTAMUMQSA-N
XLogP27.46
TPSA905.03 Ų
H-Bond Donors14
H-Bond Acceptors51
Rotatable Bonds67
Heavy Atoms322
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004529.99
LogP ≤ 527.46
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1051

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Related Compounds

5-[2-[4-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1,4-diazepan-1-yl]ethyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one
CID 159665458
bis(6-bromohexa-2,4-diyn-1-ol);(1R,2S)-1-[4-(6-bromohexa-2,4-diynoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene;tert-butyl (4S)-5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-[6-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexa-2,4-diynoxy]-1H-isoindol-2-yl]pentanoate;dichloromethane;(3S)-3-[6-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexa-2,4-diynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenol;6-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexa-2,4-diyn-1-ol
CID 160538899
5-[2-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 159324259
(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 160913523
5-[4-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one
CID 158755950
3-[6-[1-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177300071
2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;3-[6-[[6-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 160882894
3-[6-[4-[4,4-difluoro-5-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146606145
5-[4-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158634606
2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
CID 161077106
3-[6-[4-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-4-carbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170315723
3-[6-[2-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134582405

Frequently Asked Questions

What is the IUPAC name of CID 157053920?
The IUPAC name of CID 157053920 (CID 157053920) is not available.
What is the SMILES notation for CID 157053920?
The canonical SMILES for CID 157053920 is C=C[B-](F)(F)F.C=Cc1ccc2c(c1)CN([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C2=O.CC#N.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(Br)ccc2C1=O.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(CCN3CCCN(C(=O)OCc4ccccc4)CC3)ccc2C1=O.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(CCO)ccc2C1=O.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(CCO)ccc2C1=O.CS.O=C(OCc1ccccc1)N1CCCNCC1.O=C1CC[C@H](N2Cc3cc(CCN4CCCN(C(=O)OCc5ccccc5)CC4)ccc3C2=O)C(=O)N1.O=C1CC[C@H](N2Cc3cc(CCN4CCCN(CCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.O=C1CC[C@H](N2Cc3cc(CCN4CCCNCC4)ccc3C2=O)C(=O)C1.O=CCCCOc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1.[B]C.[K+].
What is the InChIKey of CID 157053920?
The InChIKey is NIXJYJWHRZFPOZ-PBTAMUMQSA-N. The full InChI is InChI=1S/C46H52N4O5.C32H42N4O6.C28H32N4O5.C26H26O3.C21H27N3O3.2C19H26N2O5.C19H24N2O4.C17H21BrN2O4.C13H18N2O2.C2H3BF3.C2H3N.CH3B.CH4S.K/c51-37-13-18-40-35(30-37)12-17-39(33-7-2-1-3-8-33)44(40)34-10-14-38(15-11-34)55-28-5-4-22-48-23-6-24-49(27-26-48)25-21-32-9-16-41-36(29-32)31-50(46(41)54)42-19-20-43(52)47-45(42)53;1-32(2,3)42-28(37)13-12-27(29(33)38)36-21-25-20-23(10-11-26(25)30(36)39)14-17-34-15-7-16-35(19-18-34)31(40)41-22-24-8-5-4-6-9-24;33-25-10-9-24(26(34)29-25)32-18-22-17-20(7-8-23(22)27(32)35)11-14-30-12-4-13-31(16-15-30)28(36)37-19-21-5-2-1-3-6-21;27-16-4-5-17-29-23-12-8-20(9-13-23)26-24(19-6-2-1-3-7-19)14-10-21-18-22(28)11-15-25(21)26;25-17-3-5-19(20(26)13-17)24-14-16-12-15(2-4-18(16)21(24)27)6-10-23-9-1-7-22-8-11-23;2*1-19(2,3)26-16(23)7-6-15(17(20)24)21-11-13-10-12(8-9-22)4-5-14(13)18(21)25;1-5-12-6-7-14-13(10-12)11-21(18(14)24)15(17(20)23)8-9-16(22)25-19(2,3)4;1-17(2,3)24-14(21)7-6-13(15(19)22)20-9-10-8-11(18)4-5-12(10)16(20)23;16-13(15-9-4-7-14-8-10-15)17-11-12-5-2-1-3-6-12;1-2-3(4,5)6;1-2-3;2*1-2;/h1-3,7-11,13-16,18,29-30,39,42,44,51H,4-6,12,17,19-28,31H2,(H,47,52,53);4-6,8-11,20,27H,7,12-19,21-22H2,1-3H3,(H2,33,38);1-3,5-8,17,24H,4,9-16,18-19H2,(H,29,33,34);1-3,6-9,11-13,15-16,18,24,26,28H,4-5,10,14,17H2;2,4,12,19,22H,1,3,5-11,13-14H2;2*4-5,10,15,22H,6-9,11H2,1-3H3,(H2,20,24);5-7,10,15H,1,8-9,11H2,2-4H3,(H2,20,23);4-5,8,13H,6-7,9H2,1-3H3,(H2,19,22);1-3,5-6,14H,4,7-11H2;2H,1H2;1H3;1H3;2H,1H3;/q;;;;;;;;;;-1;;;;+1/t39-,42+,44+;27-;24-;24-,26+;19-;3*15-;13-;;;;;;/m100100000....../s1.
What are the key properties of CID 157053920?
CID 157053920 has a molecular weight of 4529.99 g/mol, XLogP of 27.46, 67 rotatable bonds, 14 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157053920 is sourced from PubChem (CID 157053920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).