(2S)-6-[[4-[2-[[(6S,9R)-9-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-1-amino-12-carbamimidamido-1-imino-7-oxododecan-6-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(3S,6S)-3-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-11-amino-6-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-imino-5-oxoundecanoic acid;bis(carbon dioxide)

C168H251N31O50S6 — CID 159803301

IUPAC(2S)-6-[[4-[2-[[(6S,9R)-9-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-1-amino-12-carbamimidamido-1-imino-7-oxododecan-6-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(3S,6S)-3-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-11-amino-6-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-imino-5-oxoundecanoic acid;bis(carbon dioxide)
SMILESO=C=O.O=C=O.[H]/N=C(\N)CCCC[C@H](NC(=O)Cc1ccc(CNC(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc1)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CSSCCOC(=O)NNC(=O)[C@@H](C)C[C@H](Cc1ccc(O)cc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(COC(=O)CCC)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)C(C)CC)OC(C)=O)n1)C(=O)O.[H]/N=C(\N)CCCC[C@H](NC(=O)Cc1ccc(CNC(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc1)C(=O)C[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CSSCCOC(=O)NNC(=O)[C@@H](C)C[C@H](Cc1ccc(O)cc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(COC(=O)CCC)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)C(C)CC)OC(C)=O)n1)C(=O)O
InChIInChI=1S/C84H129N17O22S3.C82H122N14O24S3.2CO2/c1-9-19-73(109)122-49-101(78(113)60(51(5)10-2)44-68(105)65-23-14-16-37-100(65)8)66(50(3)4)45-69(123-53(7)102)77-96-63(47-124-77)76(112)93-58(41-54-30-32-59(103)33-31-54)40-52(6)74(110)98-99-84(120)121-38-39-125-126-48-64(80(116)117)95-75(111)57(20-17-35-89-81(87)88)43-67(104)61(21-11-12-24-70(85)86)94-71(106)42-55-26-28-56(29-27-55)46-92-82(118)90-34-15-13-22-62(79(114)115)97-83(119)91-36-18-25-72(107)108;1-9-18-72(106)119-47-96(77(110)58(49(5)10-2)42-66(100)63-21-14-16-34-95(63)8)64(48(3)4)43-67(120-51(7)97)76-91-61(45-121-76)75(109)88-56(38-52-28-30-57(98)31-29-52)37-50(6)73(107)93-94-82(117)118-35-36-122-123-46-62(79(113)114)90-74(108)55(41-71(104)105)40-65(99)59(19-11-12-22-68(83)84)89-69(101)39-53-24-26-54(27-25-53)44-87-80(115)85-32-15-13-20-60(78(111)112)92-81(116)86-33-17-23-70(102)103;2*2-1-3/h26-33,47,50-52,57-58,60-62,64-66,69,103H,9-25,34-46,48-49H2,1-8H3,(H3,85,86)(H,93,112)(H,94,106)(H,95,111)(H,98,110)(H,99,120)(H,107,108)(H,114,115)(H,116,117)(H4,87,88,89)(H2,90,92,118)(H2,91,97,119);24-31,45,48-50,55-56,58-60,62-64,67,98H,9-23,32-44,46-47H2,1-8H3,(H3,83,84)(H,88,109)(H,89,101)(H,90,108)(H,93,107)(H,94,117)(H,102,103)(H,104,105)(H,111,112)(H,113,114)(H2,85,87,115)(H2,86,92,116);;/t51?,52-,57+,58+,60-,61-,62-,64-,65+,66+,69+;49?,50-,55-,56+,58-,59-,60-,62-,63+,64+,67+;;/m00../s1
InChIKeyNKBKFBXFRLVNEJ-BIBWJSSRSA-N
MW3697.42 g/mol
LogP12.70
Rot. Bonds118

About (2S)-6-[[4-[2-[[(6S,9R)-9-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-1-amino-12-carbamimidamido-1-imino-7-oxododecan-6-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(3S,6S)-3-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-11-amino-6-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-imino-5-oxoundecanoic acid;bis(carbon dioxide)

(2S)-6-[[4-[2-[[(6S,9R)-9-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-1-amino-12-carbamimidamido-1-imino-7-oxododecan-6-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(3S,6S)-3-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-11-amino-6-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-imino-5-oxoundecanoic acid;bis(carbon dioxide) (PubChem CID 159803301) has the molecular formula C168H251N31O50S6 and a molecular weight of 3697.42 g/mol. Its IUPAC name is (2S)-6-[[4-[2-[[(6S,9R)-9-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-1-amino-12-carbamimidamido-1-imino-7-oxododecan-6-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(3S,6S)-3-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-11-amino-6-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-imino-5-oxoundecanoic acid;bis(carbon dioxide).

Molecular Properties

Compound Name(2S)-6-[[4-[2-[[(6S,9R)-9-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-1-amino-12-carbamimidamido-1-imino-7-oxododecan-6-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(3S,6S)-3-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-11-amino-6-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-imino-5-oxoundecanoic acid;bis(carbon dioxide)
PubChem CID159803301
Molecular FormulaC168H251N31O50S6
Molecular Weight3697.42 g/mol
Exact Mass3694.64
IUPAC Name(2S)-6-[[4-[2-[[(6S,9R)-9-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-1-amino-12-carbamimidamido-1-imino-7-oxododecan-6-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(3S,6S)-3-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-11-amino-6-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-imino-5-oxoundecanoic acid;bis(carbon dioxide)
SMILESO=C=O.O=C=O.[H]/N=C(\N)CCCC[C@H](NC(=O)Cc1ccc(CNC(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc1)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CSSCCOC(=O)NNC(=O)[C@@H](C)C[C@H](Cc1ccc(O)cc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(COC(=O)CCC)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)C(C)CC)OC(C)=O)n1)C(=O)O.[H]/N=C(\N)CCCC[C@H](NC(=O)Cc1ccc(CNC(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc1)C(=O)C[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CSSCCOC(=O)NNC(=O)[C@@H](C)C[C@H](Cc1ccc(O)cc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(COC(=O)CCC)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)C(C)CC)OC(C)=O)n1)C(=O)O
InChIInChI=1S/C84H129N17O22S3.C82H122N14O24S3.2CO2/c1-9-19-73(109)122-49-101(78(113)60(51(5)10-2)44-68(105)65-23-14-16-37-100(65)8)66(50(3)4)45-69(123-53(7)102)77-96-63(47-124-77)76(112)93-58(41-54-30-32-59(103)33-31-54)40-52(6)74(110)98-99-84(120)121-38-39-125-126-48-64(80(116)117)95-75(111)57(20-17-35-89-81(87)88)43-67(104)61(21-11-12-24-70(85)86)94-71(106)42-55-26-28-56(29-27-55)46-92-82(118)90-34-15-13-22-62(79(114)115)97-83(119)91-36-18-25-72(107)108;1-9-18-72(106)119-47-96(77(110)58(49(5)10-2)42-66(100)63-21-14-16-34-95(63)8)64(48(3)4)43-67(120-51(7)97)76-91-61(45-121-76)75(109)88-56(38-52-28-30-57(98)31-29-52)37-50(6)73(107)93-94-82(117)118-35-36-122-123-46-62(79(113)114)90-74(108)55(41-71(104)105)40-65(99)59(19-11-12-22-68(83)84)89-69(101)39-53-24-26-54(27-25-53)44-87-80(115)85-32-15-13-20-60(78(111)112)92-81(116)86-33-17-23-70(102)103;2*2-1-3/h26-33,47,50-52,57-58,60-62,64-66,69,103H,9-25,34-46,48-49H2,1-8H3,(H3,85,86)(H,93,112)(H,94,106)(H,95,111)(H,98,110)(H,99,120)(H,107,108)(H,114,115)(H,116,117)(H4,87,88,89)(H2,90,92,118)(H2,91,97,119);24-31,45,48-50,55-56,58-60,62-64,67,98H,9-23,32-44,46-47H2,1-8H3,(H3,83,84)(H,88,109)(H,89,101)(H,90,108)(H,93,107)(H,94,117)(H,102,103)(H,104,105)(H,111,112)(H,113,114)(H2,85,87,115)(H2,86,92,116);;/t51?,52-,57+,58+,60-,61-,62-,64-,65+,66+,69+;49?,50-,55-,56+,58-,59-,60-,62-,63+,64+,67+;;/m00../s1
InChIKeyNKBKFBXFRLVNEJ-BIBWJSSRSA-N
XLogP12.70
TPSA1251.82 Ų
H-Bond Donors34
H-Bond Acceptors56
Rotatable Bonds118
Heavy Atoms255
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003697.42
LogP ≤ 512.70
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 1056

Analyze (2S)-6-[[4-[2-[[(6S,9R)-9-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-1-amino-12-carbamimidamido-1-imino-7-oxododecan-6-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(3S,6S)-3-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-11-amino-6-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-imino-5-oxoundecanoic acid;bis(carbon dioxide) with MolForge

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Related Compounds

(3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(ethylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;tris(carbon dioxide)
CID 158745402
(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
(2S)-2-[[(1S)-5-[[4-[2-[[(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]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]butanedioic acid
CID 118460064
(4R,7R)-4-acetamido-7-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(3S,6S)-6-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-3-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]-7-methyl-4-oxononanoic acid;(3R,6R)-6-[[(1S)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;tris(carbon dioxide);(2R)-2-[8-[4-[(4R)-4-[[(3R,6R)-1-carboxy-6-methyl-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2,7-dioxo-7-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptyl]phenyl]-6-oxooctyl]-4-oxononanedioic acid;deuterium monohydride
CID 159481740
(2S)-2-[[(1S)-5-[[4-[2-[[(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]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 130425493
(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
(2S)-2-[[(2R)-6-[[4-[2-[[1-[[(2S)-1-[[(1R)-2-[2-[[[(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[heptoxymethyl-[3-methyl-2-[(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]hexan-2-yl]carbamoylamino]pentanedioic acid
CID 129083128
(4R,7R)-4-acetamido-7-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 159481742
(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
(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
(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
(1R,5S,9R)-1-[[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]-12-[4-[2-[[(3S)-3-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-3-carboxypropanoyl]amino]ethyl]piperazin-1-yl]-3,7,11-trioxododecane-1,5,9-tricarboxylic acid;(2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxohexanoyl]amino]-4-oxoheptanedioic acid;carbon dioxide
CID 159003469

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[4-[2-[[(6S,9R)-9-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-1-amino-12-carbamimidamido-1-imino-7-oxododecan-6-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(3S,6S)-3-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-11-amino-6-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-imino-5-oxoundecanoic acid;bis(carbon dioxide)?
The IUPAC name of (2S)-6-[[4-[2-[[(6S,9R)-9-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-1-amino-12-carbamimidamido-1-imino-7-oxododecan-6-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(3S,6S)-3-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-11-amino-6-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-imino-5-oxoundecanoic acid;bis(carbon dioxide) (CID 159803301) is (2S)-6-[[4-[2-[[(6S,9R)-9-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-1-amino-12-carbamimidamido-1-imino-7-oxododecan-6-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(3S,6S)-3-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-11-amino-6-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-imino-5-oxoundecanoic acid;bis(carbon dioxide).
What is the SMILES notation for (2S)-6-[[4-[2-[[(6S,9R)-9-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-1-amino-12-carbamimidamido-1-imino-7-oxododecan-6-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(3S,6S)-3-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-11-amino-6-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-imino-5-oxoundecanoic acid;bis(carbon dioxide)?
The canonical SMILES for (2S)-6-[[4-[2-[[(6S,9R)-9-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-1-amino-12-carbamimidamido-1-imino-7-oxododecan-6-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(3S,6S)-3-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-11-amino-6-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-imino-5-oxoundecanoic acid;bis(carbon dioxide) is O=C=O.O=C=O.[H]/N=C(\N)CCCC[C@H](NC(=O)Cc1ccc(CNC(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc1)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CSSCCOC(=O)NNC(=O)[C@@H](C)C[C@H](Cc1ccc(O)cc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(COC(=O)CCC)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)C(C)CC)OC(C)=O)n1)C(=O)O.[H]/N=C(\N)CCCC[C@H](NC(=O)Cc1ccc(CNC(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc1)C(=O)C[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CSSCCOC(=O)NNC(=O)[C@@H](C)C[C@H](Cc1ccc(O)cc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(COC(=O)CCC)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)C(C)CC)OC(C)=O)n1)C(=O)O.
What is the InChIKey of (2S)-6-[[4-[2-[[(6S,9R)-9-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-1-amino-12-carbamimidamido-1-imino-7-oxododecan-6-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(3S,6S)-3-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-11-amino-6-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-imino-5-oxoundecanoic acid;bis(carbon dioxide)?
The InChIKey is NKBKFBXFRLVNEJ-BIBWJSSRSA-N. The full InChI is InChI=1S/C84H129N17O22S3.C82H122N14O24S3.2CO2/c1-9-19-73(109)122-49-101(78(113)60(51(5)10-2)44-68(105)65-23-14-16-37-100(65)8)66(50(3)4)45-69(123-53(7)102)77-96-63(47-124-77)76(112)93-58(41-54-30-32-59(103)33-31-54)40-52(6)74(110)98-99-84(120)121-38-39-125-126-48-64(80(116)117)95-75(111)57(20-17-35-89-81(87)88)43-67(104)61(21-11-12-24-70(85)86)94-71(106)42-55-26-28-56(29-27-55)46-92-82(118)90-34-15-13-22-62(79(114)115)97-83(119)91-36-18-25-72(107)108;1-9-18-72(106)119-47-96(77(110)58(49(5)10-2)42-66(100)63-21-14-16-34-95(63)8)64(48(3)4)43-67(120-51(7)97)76-91-61(45-121-76)75(109)88-56(38-52-28-30-57(98)31-29-52)37-50(6)73(107)93-94-82(117)118-35-36-122-123-46-62(79(113)114)90-74(108)55(41-71(104)105)40-65(99)59(19-11-12-22-68(83)84)89-69(101)39-53-24-26-54(27-25-53)44-87-80(115)85-32-15-13-20-60(78(111)112)92-81(116)86-33-17-23-70(102)103;2*2-1-3/h26-33,47,50-52,57-58,60-62,64-66,69,103H,9-25,34-46,48-49H2,1-8H3,(H3,85,86)(H,93,112)(H,94,106)(H,95,111)(H,98,110)(H,99,120)(H,107,108)(H,114,115)(H,116,117)(H4,87,88,89)(H2,90,92,118)(H2,91,97,119);24-31,45,48-50,55-56,58-60,62-64,67,98H,9-23,32-44,46-47H2,1-8H3,(H3,83,84)(H,88,109)(H,89,101)(H,90,108)(H,93,107)(H,94,117)(H,102,103)(H,104,105)(H,111,112)(H,113,114)(H2,85,87,115)(H2,86,92,116);;/t51?,52-,57+,58+,60-,61-,62-,64-,65+,66+,69+;49?,50-,55-,56+,58-,59-,60-,62-,63+,64+,67+;;/m00../s1.
What are the key properties of (2S)-6-[[4-[2-[[(6S,9R)-9-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-1-amino-12-carbamimidamido-1-imino-7-oxododecan-6-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(3S,6S)-3-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-11-amino-6-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-imino-5-oxoundecanoic acid;bis(carbon dioxide)?
(2S)-6-[[4-[2-[[(6S,9R)-9-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-1-amino-12-carbamimidamido-1-imino-7-oxododecan-6-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(3S,6S)-3-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-11-amino-6-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-imino-5-oxoundecanoic acid;bis(carbon dioxide) has a molecular weight of 3697.42 g/mol, XLogP of 12.70, 118 rotatable bonds, 34 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[4-[2-[[(6S,9R)-9-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-1-amino-12-carbamimidamido-1-imino-7-oxododecan-6-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;(3S,6S)-3-[[(1R)-2-[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]-1-carboxyethyl]carbamoyl]-11-amino-6-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-imino-5-oxoundecanoic acid;bis(carbon dioxide) is sourced from PubChem (CID 159803301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).