(4R,7S)-4-[[(2S,5R)-5-acetamido-9-amino-2-(2-carboxyethyl)-4-oxononanoyl]amino]-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2R,5S)-6-amino-1-(3H-inden-1-yl)-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid

C261H420N72O70S4 — CID 157356919

IUPAC(4R,7S)-4-[[(2S,5R)-5-acetamido-9-amino-2-(2-carboxyethyl)-4-oxononanoyl]amino]-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2R,5S)-6-amino-1-(3H-inden-1-yl)-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
SMILES[H]/N=C(\N)NCCC[C@@H](CC(=O)CNC(=O)[C@H](C)CC(=O)[C@H](CSC)NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=O)[C@H](Cc1ccc(C(C)=O)cc1)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCCCN)NC(C)=O)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CS)C(N)=O.[H]/N=C(\N)NCCC[C@@H](CC(=O)CNC(=O)[C@H](C)CC(=O)[C@H](CSC)NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=O)[C@H](Cc1ccc(C(C)=O)cc1)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](N)CCC(=O)O)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CC1=CCc2ccccc21)C(=O)C[C@H](CS)C(N)=O
InChIInChI=1S/C132H218N38O36S2.C129H202N34O34S2/c1-72(2)57-94(169-124(205)97-28-17-55-170(97)109(185)69-206-56-18-29-98(174)95(59-76-30-32-77(33-31-76)74(4)171)168-123(204)84(36-43-112(190)191)66-106(182)93(38-45-114(194)195)167-122(203)83(35-42-111(188)189)65-105(181)92(37-44-113(192)193)166-121(202)82(34-41-110(186)187)64-101(177)87(160-75(5)172)23-7-8-46-133)99(175)39-40-108(184)161-96(71-208-6)100(176)58-73(3)116(197)159-68-86(173)60-78(19-9-47-151-125(135)136)117(198)162-88(24-13-51-155-129(143)144)102(178)61-79(20-10-48-152-126(137)138)118(199)163-89(25-14-52-156-130(145)146)103(179)62-80(21-11-49-153-127(139)140)119(200)164-90(26-15-53-157-131(147)148)104(180)63-81(22-12-50-154-128(141)142)120(201)165-91(27-16-54-158-132(149)150)107(183)67-85(70-207)115(134)196;1-70(2)55-92(162-122(196)96-26-15-53-163(96)107(176)67-197-54-16-27-97(166)93(57-73-28-30-74(31-29-73)72(4)164)160-120(194)82(35-42-109(179)180)64-103(172)90(37-44-111(183)184)158-119(193)81(34-41-108(177)178)63-104(173)91(38-45-112(185)186)159-121(195)86(130)36-43-110(181)182)98(167)39-40-106(175)154-95(69-199-5)99(168)56-71(3)114(188)153-66-84(165)58-77(18-8-46-146-123(132)133)115(189)155-87(23-12-50-150-127(140)141)100(169)60-78(19-9-47-147-124(134)135)116(190)156-88(24-13-51-151-128(142)143)101(170)61-79(20-10-48-148-125(136)137)117(191)157-89(25-14-52-152-129(144)145)102(171)62-80(21-11-49-149-126(138)139)118(192)161-94(105(174)65-83(68-198)113(131)187)59-76-33-32-75-17-6-7-22-85(75)76/h30-33,72-73,78-85,87-97,207H,7-29,34-71,133H2,1-6H3,(H2,134,196)(H,159,197)(H,160,172)(H,161,184)(H,162,198)(H,163,199)(H,164,200)(H,165,201)(H,166,202)(H,167,203)(H,168,204)(H,169,205)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H,194,195)(H4,135,136,151)(H4,137,138,152)(H4,139,140,153)(H4,141,142,154)(H4,143,144,155)(H4,145,146,156)(H4,147,148,157)(H4,149,150,158);6-7,17,22,28-31,33,70-71,77-83,86-96,198H,8-16,18-21,23-27,32,34-69,130H2,1-5H3,(H2,131,187)(H,153,188)(H,154,175)(H,155,189)(H,156,190)(H,157,191)(H,158,193)(H,159,195)(H,160,194)(H,161,192)(H,162,196)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H4,132,133,146)(H4,134,135,147)(H4,136,137,148)(H4,138,139,149)(H4,140,141,150)(H4,142,143,151)(H4,144,145,152)/t73-,78+,79+,80+,81+,82+,83+,84+,85-,87-,88-,89-,90-,91-,92-,93-,94+,95+,96+,97+;71-,77+,78+,79+,80+,81+,82+,83-,86-,87-,88-,89-,90-,91-,92+,93+,94-,95+,96+/m11/s1
InChIKeyBIERZSZQOQHIDD-RJKIDQCCSA-N
MW5814.93 g/mol
LogP-6.71
Rot. Bonds226

About (4R,7S)-4-[[(2S,5R)-5-acetamido-9-amino-2-(2-carboxyethyl)-4-oxononanoyl]amino]-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2R,5S)-6-amino-1-(3H-inden-1-yl)-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid

(4R,7S)-4-[[(2S,5R)-5-acetamido-9-amino-2-(2-carboxyethyl)-4-oxononanoyl]amino]-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2R,5S)-6-amino-1-(3H-inden-1-yl)-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid (PubChem CID 157356919) has the molecular formula C261H420N72O70S4 and a molecular weight of 5814.93 g/mol. Its IUPAC name is (4R,7S)-4-[[(2S,5R)-5-acetamido-9-amino-2-(2-carboxyethyl)-4-oxononanoyl]amino]-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2R,5S)-6-amino-1-(3H-inden-1-yl)-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid.

Molecular Properties

Compound Name(4R,7S)-4-[[(2S,5R)-5-acetamido-9-amino-2-(2-carboxyethyl)-4-oxononanoyl]amino]-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2R,5S)-6-amino-1-(3H-inden-1-yl)-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
PubChem CID157356919
Molecular FormulaC261H420N72O70S4
Molecular Weight5814.93 g/mol
Exact Mass5811.04
IUPAC Name(4R,7S)-4-[[(2S,5R)-5-acetamido-9-amino-2-(2-carboxyethyl)-4-oxononanoyl]amino]-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2R,5S)-6-amino-1-(3H-inden-1-yl)-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
SMILES[H]/N=C(\N)NCCC[C@@H](CC(=O)CNC(=O)[C@H](C)CC(=O)[C@H](CSC)NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=O)[C@H](Cc1ccc(C(C)=O)cc1)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCCCN)NC(C)=O)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CS)C(N)=O.[H]/N=C(\N)NCCC[C@@H](CC(=O)CNC(=O)[C@H](C)CC(=O)[C@H](CSC)NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=O)[C@H](Cc1ccc(C(C)=O)cc1)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](N)CCC(=O)O)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CC1=CCc2ccccc21)C(=O)C[C@H](CS)C(N)=O
InChIInChI=1S/C132H218N38O36S2.C129H202N34O34S2/c1-72(2)57-94(169-124(205)97-28-17-55-170(97)109(185)69-206-56-18-29-98(174)95(59-76-30-32-77(33-31-76)74(4)171)168-123(204)84(36-43-112(190)191)66-106(182)93(38-45-114(194)195)167-122(203)83(35-42-111(188)189)65-105(181)92(37-44-113(192)193)166-121(202)82(34-41-110(186)187)64-101(177)87(160-75(5)172)23-7-8-46-133)99(175)39-40-108(184)161-96(71-208-6)100(176)58-73(3)116(197)159-68-86(173)60-78(19-9-47-151-125(135)136)117(198)162-88(24-13-51-155-129(143)144)102(178)61-79(20-10-48-152-126(137)138)118(199)163-89(25-14-52-156-130(145)146)103(179)62-80(21-11-49-153-127(139)140)119(200)164-90(26-15-53-157-131(147)148)104(180)63-81(22-12-50-154-128(141)142)120(201)165-91(27-16-54-158-132(149)150)107(183)67-85(70-207)115(134)196;1-70(2)55-92(162-122(196)96-26-15-53-163(96)107(176)67-197-54-16-27-97(166)93(57-73-28-30-74(31-29-73)72(4)164)160-120(194)82(35-42-109(179)180)64-103(172)90(37-44-111(183)184)158-119(193)81(34-41-108(177)178)63-104(173)91(38-45-112(185)186)159-121(195)86(130)36-43-110(181)182)98(167)39-40-106(175)154-95(69-199-5)99(168)56-71(3)114(188)153-66-84(165)58-77(18-8-46-146-123(132)133)115(189)155-87(23-12-50-150-127(140)141)100(169)60-78(19-9-47-147-124(134)135)116(190)156-88(24-13-51-151-128(142)143)101(170)61-79(20-10-48-148-125(136)137)117(191)157-89(25-14-52-152-129(144)145)102(171)62-80(21-11-49-149-126(138)139)118(192)161-94(105(174)65-83(68-198)113(131)187)59-76-33-32-75-17-6-7-22-85(75)76/h30-33,72-73,78-85,87-97,207H,7-29,34-71,133H2,1-6H3,(H2,134,196)(H,159,197)(H,160,172)(H,161,184)(H,162,198)(H,163,199)(H,164,200)(H,165,201)(H,166,202)(H,167,203)(H,168,204)(H,169,205)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H,194,195)(H4,135,136,151)(H4,137,138,152)(H4,139,140,153)(H4,141,142,154)(H4,143,144,155)(H4,145,146,156)(H4,147,148,157)(H4,149,150,158);6-7,17,22,28-31,33,70-71,77-83,86-96,198H,8-16,18-21,23-27,32,34-69,130H2,1-5H3,(H2,131,187)(H,153,188)(H,154,175)(H,155,189)(H,156,190)(H,157,191)(H,158,193)(H,159,195)(H,160,194)(H,161,192)(H,162,196)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H4,132,133,146)(H4,134,135,147)(H4,136,137,148)(H4,138,139,149)(H4,140,141,150)(H4,142,143,151)(H4,144,145,152)/t73-,78+,79+,80+,81+,82+,83+,84+,85-,87-,88-,89-,90-,91-,92-,93-,94+,95+,96+,97+;71-,77+,78+,79+,80+,81+,82+,83-,86-,87-,88-,89-,90-,91-,92+,93+,94-,95+,96+/m11/s1
InChIKeyBIERZSZQOQHIDD-RJKIDQCCSA-N
XLogP-6.71
TPSA2502.51 Ų
H-Bond Donors82
H-Bond Acceptors81
Rotatable Bonds226
Heavy Atoms407
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005814.93
LogP ≤ 5-6.71
H-Bond Donors ≤ 582
H-Bond Acceptors ≤ 1081

Analyze (4R,7S)-4-[[(2S,5R)-5-acetamido-9-amino-2-(2-carboxyethyl)-4-oxononanoyl]amino]-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2R,5S)-6-amino-1-(3H-inden-1-yl)-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid 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

(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
CID 159128419
(4R,7S)-7-[[(2S)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
CID 172918138
(4R,7S)-4-amino-7-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R)-7-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
CID 158962897
(4R,7S)-4-[[(2S,5R)-5-acetamido-9-amino-2-(2-carboxyethyl)-4-oxononanoyl]amino]-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R,5R)-5-methyl-6-(methylamino)-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-(diaminomethylideneamino)-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxooctanamide;methane
CID 158557263
(4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide;phosphanide
CID 160731906
(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5S)-5-[[2-(2-acetamidoethoxy)acetyl]amino]-6-(4-acetylphenyl)-2-(3-carbamimidamidopropyl)-4-oxohexanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-N-[(4R)-8-amino-1-carbamimidamido-5,8-dioxooctan-4-yl]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanamide;(4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
CID 157431852
(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid;(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-7-[[1-[2-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5,8-dioxooctan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid;phosphorus(3-)
CID 162053984
(4R,7S)-7-[[(2S)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-7-[[1-[2-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5,8-dioxooctan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-[4-[(E)-N-[2-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
CID 172941926
(4R,7S)-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-1-methylsulfanyl-3-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-5-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-5-(2-methylpropanoylamino)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;methane
CID 159645283
(4R,7S)-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]ethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-5-(2-aminoethoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-5-oxodecanedioic acid
CID 157428614
(4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R,5R)-5-methyl-6-(methylamino)-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
CID 160550122
(4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
CID 158967228

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-[[(2S,5R)-5-acetamido-9-amino-2-(2-carboxyethyl)-4-oxononanoyl]amino]-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2R,5S)-6-amino-1-(3H-inden-1-yl)-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid?
The IUPAC name of (4R,7S)-4-[[(2S,5R)-5-acetamido-9-amino-2-(2-carboxyethyl)-4-oxononanoyl]amino]-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2R,5S)-6-amino-1-(3H-inden-1-yl)-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid (CID 157356919) is (4R,7S)-4-[[(2S,5R)-5-acetamido-9-amino-2-(2-carboxyethyl)-4-oxononanoyl]amino]-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2R,5S)-6-amino-1-(3H-inden-1-yl)-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid.
What is the SMILES notation for (4R,7S)-4-[[(2S,5R)-5-acetamido-9-amino-2-(2-carboxyethyl)-4-oxononanoyl]amino]-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2R,5S)-6-amino-1-(3H-inden-1-yl)-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid?
The canonical SMILES for (4R,7S)-4-[[(2S,5R)-5-acetamido-9-amino-2-(2-carboxyethyl)-4-oxononanoyl]amino]-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2R,5S)-6-amino-1-(3H-inden-1-yl)-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid is [H]/N=C(\N)NCCC[C@@H](CC(=O)CNC(=O)[C@H](C)CC(=O)[C@H](CSC)NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=O)[C@H](Cc1ccc(C(C)=O)cc1)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCCCN)NC(C)=O)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CS)C(N)=O.[H]/N=C(\N)NCCC[C@@H](CC(=O)CNC(=O)[C@H](C)CC(=O)[C@H](CSC)NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=O)[C@H](Cc1ccc(C(C)=O)cc1)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](N)CCC(=O)O)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CC1=CCc2ccccc21)C(=O)C[C@H](CS)C(N)=O.
What is the InChIKey of (4R,7S)-4-[[(2S,5R)-5-acetamido-9-amino-2-(2-carboxyethyl)-4-oxononanoyl]amino]-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2R,5S)-6-amino-1-(3H-inden-1-yl)-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid?
The InChIKey is BIERZSZQOQHIDD-RJKIDQCCSA-N. The full InChI is InChI=1S/C132H218N38O36S2.C129H202N34O34S2/c1-72(2)57-94(169-124(205)97-28-17-55-170(97)109(185)69-206-56-18-29-98(174)95(59-76-30-32-77(33-31-76)74(4)171)168-123(204)84(36-43-112(190)191)66-106(182)93(38-45-114(194)195)167-122(203)83(35-42-111(188)189)65-105(181)92(37-44-113(192)193)166-121(202)82(34-41-110(186)187)64-101(177)87(160-75(5)172)23-7-8-46-133)99(175)39-40-108(184)161-96(71-208-6)100(176)58-73(3)116(197)159-68-86(173)60-78(19-9-47-151-125(135)136)117(198)162-88(24-13-51-155-129(143)144)102(178)61-79(20-10-48-152-126(137)138)118(199)163-89(25-14-52-156-130(145)146)103(179)62-80(21-11-49-153-127(139)140)119(200)164-90(26-15-53-157-131(147)148)104(180)63-81(22-12-50-154-128(141)142)120(201)165-91(27-16-54-158-132(149)150)107(183)67-85(70-207)115(134)196;1-70(2)55-92(162-122(196)96-26-15-53-163(96)107(176)67-197-54-16-27-97(166)93(57-73-28-30-74(31-29-73)72(4)164)160-120(194)82(35-42-109(179)180)64-103(172)90(37-44-111(183)184)158-119(193)81(34-41-108(177)178)63-104(173)91(38-45-112(185)186)159-121(195)86(130)36-43-110(181)182)98(167)39-40-106(175)154-95(69-199-5)99(168)56-71(3)114(188)153-66-84(165)58-77(18-8-46-146-123(132)133)115(189)155-87(23-12-50-150-127(140)141)100(169)60-78(19-9-47-147-124(134)135)116(190)156-88(24-13-51-151-128(142)143)101(170)61-79(20-10-48-148-125(136)137)117(191)157-89(25-14-52-152-129(144)145)102(171)62-80(21-11-49-149-126(138)139)118(192)161-94(105(174)65-83(68-198)113(131)187)59-76-33-32-75-17-6-7-22-85(75)76/h30-33,72-73,78-85,87-97,207H,7-29,34-71,133H2,1-6H3,(H2,134,196)(H,159,197)(H,160,172)(H,161,184)(H,162,198)(H,163,199)(H,164,200)(H,165,201)(H,166,202)(H,167,203)(H,168,204)(H,169,205)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H,194,195)(H4,135,136,151)(H4,137,138,152)(H4,139,140,153)(H4,141,142,154)(H4,143,144,155)(H4,145,146,156)(H4,147,148,157)(H4,149,150,158);6-7,17,22,28-31,33,70-71,77-83,86-96,198H,8-16,18-21,23-27,32,34-69,130H2,1-5H3,(H2,131,187)(H,153,188)(H,154,175)(H,155,189)(H,156,190)(H,157,191)(H,158,193)(H,159,195)(H,160,194)(H,161,192)(H,162,196)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H4,132,133,146)(H4,134,135,147)(H4,136,137,148)(H4,138,139,149)(H4,140,141,150)(H4,142,143,151)(H4,144,145,152)/t73-,78+,79+,80+,81+,82+,83+,84+,85-,87-,88-,89-,90-,91-,92-,93-,94+,95+,96+,97+;71-,77+,78+,79+,80+,81+,82+,83-,86-,87-,88-,89-,90-,91-,92+,93+,94-,95+,96+/m11/s1.
What are the key properties of (4R,7S)-4-[[(2S,5R)-5-acetamido-9-amino-2-(2-carboxyethyl)-4-oxononanoyl]amino]-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2R,5S)-6-amino-1-(3H-inden-1-yl)-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid?
(4R,7S)-4-[[(2S,5R)-5-acetamido-9-amino-2-(2-carboxyethyl)-4-oxononanoyl]amino]-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2R,5S)-6-amino-1-(3H-inden-1-yl)-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid has a molecular weight of 5814.93 g/mol, XLogP of -6.71, 226 rotatable bonds, 82 hydrogen bond donors, and 81 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-[[(2S,5R)-5-acetamido-9-amino-2-(2-carboxyethyl)-4-oxononanoyl]amino]-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2R,5S)-6-amino-1-(3H-inden-1-yl)-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid is sourced from PubChem (CID 157356919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).