CID 158099530

C198H285B2N23O52S10 — CID 158099530

IUPAC—
SMILESC.CCCC(=O)OCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)CNC(=O)OCCSSC[C@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)CC(=O)CC[C@H](NC)C(=O)O)C(=O)O)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NCC(=O)OCCSSc2ccccn2)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.CNC(CCC(=O)CC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)CC(CS)C(=O)O)C(=O)O.NCC(=O)OCCSSc1ccccn1.[B].[B]
InChIInChI=1S/C71H101N7O20S3.C51H73N7O11S3.C42H63N5O10S.C24H32N2O9S.C9H12N2O2S2.CH4.2B/c1-10-17-64(87)97-41-78(68(90)53(43(5)11-2)36-60(83)57-20-15-16-27-77(57)9)58(42(3)4)37-62(98-45(7)79)67-76-56(40-99-67)66(89)74-50(31-47-21-23-51(80)24-22-47)30-44(6)61(84)38-73-71(95)96-28-29-100-101-39-49(69(91)92)34-59(82)55(32-46-18-13-12-14-19-46)75-65(88)48(35-63(85)86)33-52(81)25-26-54(72-8)70(93)94;1-9-15-44(61)68-31-58(51(66)46(33(5)10-2)56-49(65)40-16-12-14-23-57(40)8)41(32(3)4)28-42(69-35(7)59)50-55-39(30-70-50)48(64)54-37(27-36-18-20-38(60)21-19-36)26-34(6)47(63)53-29-45(62)67-24-25-71-72-43-17-11-13-22-52-43;1-9-13-36(50)56-24-47(41(53)37(26(5)10-2)45-39(52)33-14-11-12-19-46(33)8)34(25(3)4)22-35(57-28(7)48)40-44-32(23-58-40)38(51)43-30(20-27(6)42(54)55)21-29-15-17-31(49)18-16-29;1-25-18(24(34)35)8-7-17(27)10-15(12-21(29)30)22(31)26-19(9-14-5-3-2-4-6-14)20(28)11-16(13-36)23(32)33;10-7-9(12)13-5-6-14-15-8-3-1-2-4-11-8;;;/h12-14,18-19,21-24,40,42-44,48-50,53-55,57-58,62,72,80H,10-11,15-17,20,25-39,41H2,1-9H3,(H,73,95)(H,74,89)(H,75,88)(H,85,86)(H,91,92)(H,93,94);11,13,17-22,30,32-34,37,40-42,46,60H,9-10,12,14-16,23-29,31H2,1-8H3,(H,53,63)(H,54,64)(H,56,65);15-18,23,25-27,30,33-35,37,49H,9-14,19-22,24H2,1-8H3,(H,43,51)(H,45,52)(H,54,55);2-6,15-16,18-19,25,36H,7-13H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H,34,35);1-4H,5-7,10H2;1H4;;/t43?,44-,48-,49-,50+,53-,54-,55-,57+,58+,62-;33?,34-,37+,40+,41+,42-,46-;26?,27-,30+,33+,34+,35-,37-;;;;;/m000...../s1
InChIKeyWSHZBQPGFWQTDG-IASGZZOASA-N
MW4161.86 g/mol
LogP22.38
Rot. Bonds123

About CID 158099530

CID 158099530 (PubChem CID 158099530) has the molecular formula C198H285B2N23O52S10 and a molecular weight of 4161.86 g/mol.

Molecular Properties

Compound NameCID 158099530
PubChem CID158099530
Molecular FormulaC198H285B2N23O52S10
Molecular Weight4161.86 g/mol
Exact Mass4158.78
IUPAC Name—
SMILESC.CCCC(=O)OCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)CNC(=O)OCCSSC[C@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)CC(=O)CC[C@H](NC)C(=O)O)C(=O)O)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NCC(=O)OCCSSc2ccccn2)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.CNC(CCC(=O)CC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)CC(CS)C(=O)O)C(=O)O.NCC(=O)OCCSSc1ccccn1.[B].[B]
InChIInChI=1S/C71H101N7O20S3.C51H73N7O11S3.C42H63N5O10S.C24H32N2O9S.C9H12N2O2S2.CH4.2B/c1-10-17-64(87)97-41-78(68(90)53(43(5)11-2)36-60(83)57-20-15-16-27-77(57)9)58(42(3)4)37-62(98-45(7)79)67-76-56(40-99-67)66(89)74-50(31-47-21-23-51(80)24-22-47)30-44(6)61(84)38-73-71(95)96-28-29-100-101-39-49(69(91)92)34-59(82)55(32-46-18-13-12-14-19-46)75-65(88)48(35-63(85)86)33-52(81)25-26-54(72-8)70(93)94;1-9-15-44(61)68-31-58(51(66)46(33(5)10-2)56-49(65)40-16-12-14-23-57(40)8)41(32(3)4)28-42(69-35(7)59)50-55-39(30-70-50)48(64)54-37(27-36-18-20-38(60)21-19-36)26-34(6)47(63)53-29-45(62)67-24-25-71-72-43-17-11-13-22-52-43;1-9-13-36(50)56-24-47(41(53)37(26(5)10-2)45-39(52)33-14-11-12-19-46(33)8)34(25(3)4)22-35(57-28(7)48)40-44-32(23-58-40)38(51)43-30(20-27(6)42(54)55)21-29-15-17-31(49)18-16-29;1-25-18(24(34)35)8-7-17(27)10-15(12-21(29)30)22(31)26-19(9-14-5-3-2-4-6-14)20(28)11-16(13-36)23(32)33;10-7-9(12)13-5-6-14-15-8-3-1-2-4-11-8;;;/h12-14,18-19,21-24,40,42-44,48-50,53-55,57-58,62,72,80H,10-11,15-17,20,25-39,41H2,1-9H3,(H,73,95)(H,74,89)(H,75,88)(H,85,86)(H,91,92)(H,93,94);11,13,17-22,30,32-34,37,40-42,46,60H,9-10,12,14-16,23-29,31H2,1-8H3,(H,53,63)(H,54,64)(H,56,65);15-18,23,25-27,30,33-35,37,49H,9-14,19-22,24H2,1-8H3,(H,43,51)(H,45,52)(H,54,55);2-6,15-16,18-19,25,36H,7-13H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H,34,35);1-4H,5-7,10H2;1H4;;/t43?,44-,48-,49-,50+,53-,54-,55-,57+,58+,62-;33?,34-,37+,40+,41+,42-,46-;26?,27-,30+,33+,34+,35-,37-;;;;;/m000...../s1
InChIKeyWSHZBQPGFWQTDG-IASGZZOASA-N
XLogP22.38
TPSA1090.92 Ų
H-Bond Donors23
H-Bond Acceptors66
Rotatable Bonds123
Heavy Atoms285
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004161.86
LogP ≤ 522.38
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1066

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Related Compounds

[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate
CID 157162012
(2R,6S)-2-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3R)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-6-ethyl-4-oxoheptanedioic acid
CID 158692881
CID 165092177
CID 165092177
(2R)-2-[[(1R)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid
CID 88900434
(2R)-3-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-2-methylpropanoic acid
CID 157352869
(2R)-2-acetamido-3-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoic acid
CID 90196276
[(1R,3R)-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]-1-[4-[[(2R,4S)-4-methyl-5-oxo-1-phenyl-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 118669384
(2S)-2-[[(1S)-4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 118929343
(2R,4R)-4-[[2-[(1S,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 162903947
(2S)-2-[[(1S)-4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(2S)-1-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 146587604
[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
CID 42598155
(2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 71539018

Frequently Asked Questions

What is the IUPAC name of CID 158099530?
The IUPAC name of CID 158099530 (CID 158099530) is not available.
What is the SMILES notation for CID 158099530?
The canonical SMILES for CID 158099530 is C.CCCC(=O)OCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)CNC(=O)OCCSSC[C@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)CC(=O)CC[C@H](NC)C(=O)O)C(=O)O)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NCC(=O)OCCSSc2ccccn2)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.CNC(CCC(=O)CC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)CC(CS)C(=O)O)C(=O)O.NCC(=O)OCCSSc1ccccn1.[B].[B].
What is the InChIKey of CID 158099530?
The InChIKey is WSHZBQPGFWQTDG-IASGZZOASA-N. The full InChI is InChI=1S/C71H101N7O20S3.C51H73N7O11S3.C42H63N5O10S.C24H32N2O9S.C9H12N2O2S2.CH4.2B/c1-10-17-64(87)97-41-78(68(90)53(43(5)11-2)36-60(83)57-20-15-16-27-77(57)9)58(42(3)4)37-62(98-45(7)79)67-76-56(40-99-67)66(89)74-50(31-47-21-23-51(80)24-22-47)30-44(6)61(84)38-73-71(95)96-28-29-100-101-39-49(69(91)92)34-59(82)55(32-46-18-13-12-14-19-46)75-65(88)48(35-63(85)86)33-52(81)25-26-54(72-8)70(93)94;1-9-15-44(61)68-31-58(51(66)46(33(5)10-2)56-49(65)40-16-12-14-23-57(40)8)41(32(3)4)28-42(69-35(7)59)50-55-39(30-70-50)48(64)54-37(27-36-18-20-38(60)21-19-36)26-34(6)47(63)53-29-45(62)67-24-25-71-72-43-17-11-13-22-52-43;1-9-13-36(50)56-24-47(41(53)37(26(5)10-2)45-39(52)33-14-11-12-19-46(33)8)34(25(3)4)22-35(57-28(7)48)40-44-32(23-58-40)38(51)43-30(20-27(6)42(54)55)21-29-15-17-31(49)18-16-29;1-25-18(24(34)35)8-7-17(27)10-15(12-21(29)30)22(31)26-19(9-14-5-3-2-4-6-14)20(28)11-16(13-36)23(32)33;10-7-9(12)13-5-6-14-15-8-3-1-2-4-11-8;;;/h12-14,18-19,21-24,40,42-44,48-50,53-55,57-58,62,72,80H,10-11,15-17,20,25-39,41H2,1-9H3,(H,73,95)(H,74,89)(H,75,88)(H,85,86)(H,91,92)(H,93,94);11,13,17-22,30,32-34,37,40-42,46,60H,9-10,12,14-16,23-29,31H2,1-8H3,(H,53,63)(H,54,64)(H,56,65);15-18,23,25-27,30,33-35,37,49H,9-14,19-22,24H2,1-8H3,(H,43,51)(H,45,52)(H,54,55);2-6,15-16,18-19,25,36H,7-13H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H,34,35);1-4H,5-7,10H2;1H4;;/t43?,44-,48-,49-,50+,53-,54-,55-,57+,58+,62-;33?,34-,37+,40+,41+,42-,46-;26?,27-,30+,33+,34+,35-,37-;;;;;/m000...../s1.
What are the key properties of CID 158099530?
CID 158099530 has a molecular weight of 4161.86 g/mol, XLogP of 22.38, 123 rotatable bonds, 23 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158099530 is sourced from PubChem (CID 158099530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).