(4R,7S)-4-amino-7-[[(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]-5-oxodecanedioic acid;(4R,7S)-4-amino-7-[[(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-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-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;methane;1-(3-oxobutyl)pyrrole-2,5-dione;phosphorus(2-) monohydride

C273H447N77O73PS5- — CID 158349043

IUPAC(4R,7S)-4-amino-7-[[(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]-5-oxodecanedioic acid;(4R,7S)-4-amino-7-[[(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-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-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;methane;1-(3-oxobutyl)pyrrole-2,5-dione;phosphorus(2-) monohydride
SMILESC.CC(=O)CCN1C(=O)C=CC1=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](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](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](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](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](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](CCCN/C(N)=N/[H])C(=O)C[C@H](CSC1CC(=O)N(CCNC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)C1=O)C(N)=O.[PH-2]
InChIInChI=1S/C152H240N40O38S3.C112H192N36O32S2.C8H9NO3.CH4.HP/c1-11-189-109-48-41-87(4)71-98(109)151(6,7)122(189)38-14-12-15-39-123-152(8,9)99-80-97(233(227,228)229)44-49-110(99)190(123)66-17-13-16-40-124(203)171-65-68-192-126(205)81-121(142(192)226)232-84-95(133(154)217)79-120(202)104(35-25-64-179-150(169)170)185-138(222)92(31-21-60-175-146(161)162)77-118(200)103(34-24-63-178-149(167)168)184-137(221)91(30-20-59-174-145(159)160)76-117(199)102(33-23-62-177-148(165)166)183-136(220)90(29-19-58-173-144(157)158)75-116(198)101(32-22-61-176-147(163)164)182-135(219)89(28-18-57-172-143(155)156)73-96(193)82-180-134(218)88(5)72-115(197)108(85-231-10)181-125(204)51-50-113(195)107(70-86(2)3)188-141(225)111-36-26-67-191(111)127(206)83-230-69-27-37-112(194)105(46-55-131(213)214)186-140(224)94(43-53-129(209)210)78-119(201)106(47-56-132(215)216)187-139(223)93(42-52-128(207)208)74-114(196)100(153)45-54-130(211)212;1-60(2)47-77(147-104(179)79-23-13-45-148(79)90(160)57-180-46-14-24-80(150)75(28-35-94(167)168)145-103(178)67(26-33-92(163)164)54-87(157)76(29-36-95(169)170)146-102(177)66(25-32-91(161)162)50-82(152)70(113)27-34-93(165)166)81(151)30-31-89(159)140-78(59-182-4)83(153)48-61(3)97(172)139-56-69(149)49-62(15-5-37-131-105(115)116)98(173)141-71(19-9-41-135-109(123)124)84(154)51-63(16-6-38-132-106(117)118)99(174)142-72(20-10-42-136-110(125)126)85(155)52-64(17-7-39-133-107(119)120)100(175)143-73(21-11-43-137-111(127)128)86(156)53-65(18-8-40-134-108(121)122)101(176)144-74(22-12-44-138-112(129)130)88(158)55-68(58-181)96(114)171;1-6(10)4-5-9-7(11)2-3-8(9)12;;/h12,14-15,38-39,41,44,48-49,71,80,86,88-95,100-108,111,121H,11,13,16-37,40,42-43,45-47,50-70,72-79,81-85,153H2,1-10H3,(H49-,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,203,204,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,227,228,229);60-68,70-79,181H,5-59,113H2,1-4H3,(H2,114,171)(H,139,172)(H,140,159)(H,141,173)(H,142,174)(H,143,175)(H,144,176)(H,145,178)(H,146,177)(H,147,179)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H4,115,116,131)(H4,117,118,132)(H4,119,120,133)(H4,121,122,134)(H4,123,124,135)(H4,125,126,136)(H4,127,128,137)(H4,129,130,138);2-3H,4-5H2,1H3;1H4;1H/q;;;;-2/p+1/t88-,89+,90+,91+,92+,93+,94+,95-,100-,101-,102-,103-,104-,105-,106-,107+,108+,111+,121?;61-,62+,63+,64+,65+,66+,67+,68-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+;;;/m11.../s1
InChIKeyGSBZEXXRRITQEP-NBKNVGFHSA-O
MW6167.35 g/mol
LogP-5.04
Rot. Bonds229

About (4R,7S)-4-amino-7-[[(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]-5-oxodecanedioic acid;(4R,7S)-4-amino-7-[[(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-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-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;methane;1-(3-oxobutyl)pyrrole-2,5-dione;phosphorus(2-) monohydride

(4R,7S)-4-amino-7-[[(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]-5-oxodecanedioic acid;(4R,7S)-4-amino-7-[[(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-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-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;methane;1-(3-oxobutyl)pyrrole-2,5-dione;phosphorus(2-) monohydride (PubChem CID 158349043) has the molecular formula C273H447N77O73PS5- and a molecular weight of 6167.35 g/mol. Its IUPAC name is (4R,7S)-4-amino-7-[[(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]-5-oxodecanedioic acid;(4R,7S)-4-amino-7-[[(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-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-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;methane;1-(3-oxobutyl)pyrrole-2,5-dione;phosphorus(2-) monohydride.

Molecular Properties

Compound Name(4R,7S)-4-amino-7-[[(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]-5-oxodecanedioic acid;(4R,7S)-4-amino-7-[[(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-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-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;methane;1-(3-oxobutyl)pyrrole-2,5-dione;phosphorus(2-) monohydride
PubChem CID158349043
Molecular FormulaC273H447N77O73PS5-
Molecular Weight6167.35 g/mol
Exact Mass6163.20
IUPAC Name(4R,7S)-4-amino-7-[[(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]-5-oxodecanedioic acid;(4R,7S)-4-amino-7-[[(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-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-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;methane;1-(3-oxobutyl)pyrrole-2,5-dione;phosphorus(2-) monohydride
SMILESC.CC(=O)CCN1C(=O)C=CC1=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](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](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](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](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](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](CCCN/C(N)=N/[H])C(=O)C[C@H](CSC1CC(=O)N(CCNC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)C1=O)C(N)=O.[PH-2]
InChIInChI=1S/C152H240N40O38S3.C112H192N36O32S2.C8H9NO3.CH4.HP/c1-11-189-109-48-41-87(4)71-98(109)151(6,7)122(189)38-14-12-15-39-123-152(8,9)99-80-97(233(227,228)229)44-49-110(99)190(123)66-17-13-16-40-124(203)171-65-68-192-126(205)81-121(142(192)226)232-84-95(133(154)217)79-120(202)104(35-25-64-179-150(169)170)185-138(222)92(31-21-60-175-146(161)162)77-118(200)103(34-24-63-178-149(167)168)184-137(221)91(30-20-59-174-145(159)160)76-117(199)102(33-23-62-177-148(165)166)183-136(220)90(29-19-58-173-144(157)158)75-116(198)101(32-22-61-176-147(163)164)182-135(219)89(28-18-57-172-143(155)156)73-96(193)82-180-134(218)88(5)72-115(197)108(85-231-10)181-125(204)51-50-113(195)107(70-86(2)3)188-141(225)111-36-26-67-191(111)127(206)83-230-69-27-37-112(194)105(46-55-131(213)214)186-140(224)94(43-53-129(209)210)78-119(201)106(47-56-132(215)216)187-139(223)93(42-52-128(207)208)74-114(196)100(153)45-54-130(211)212;1-60(2)47-77(147-104(179)79-23-13-45-148(79)90(160)57-180-46-14-24-80(150)75(28-35-94(167)168)145-103(178)67(26-33-92(163)164)54-87(157)76(29-36-95(169)170)146-102(177)66(25-32-91(161)162)50-82(152)70(113)27-34-93(165)166)81(151)30-31-89(159)140-78(59-182-4)83(153)48-61(3)97(172)139-56-69(149)49-62(15-5-37-131-105(115)116)98(173)141-71(19-9-41-135-109(123)124)84(154)51-63(16-6-38-132-106(117)118)99(174)142-72(20-10-42-136-110(125)126)85(155)52-64(17-7-39-133-107(119)120)100(175)143-73(21-11-43-137-111(127)128)86(156)53-65(18-8-40-134-108(121)122)101(176)144-74(22-12-44-138-112(129)130)88(158)55-68(58-181)96(114)171;1-6(10)4-5-9-7(11)2-3-8(9)12;;/h12,14-15,38-39,41,44,48-49,71,80,86,88-95,100-108,111,121H,11,13,16-37,40,42-43,45-47,50-70,72-79,81-85,153H2,1-10H3,(H49-,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,203,204,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,227,228,229);60-68,70-79,181H,5-59,113H2,1-4H3,(H2,114,171)(H,139,172)(H,140,159)(H,141,173)(H,142,174)(H,143,175)(H,144,176)(H,145,178)(H,146,177)(H,147,179)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H4,115,116,131)(H4,117,118,132)(H4,119,120,133)(H4,121,122,134)(H4,123,124,135)(H4,125,126,136)(H4,127,128,137)(H4,129,130,138);2-3H,4-5H2,1H3;1H4;1H/q;;;;-2/p+1/t88-,89+,90+,91+,92+,93+,94+,95-,100-,101-,102-,103-,104-,105-,106-,107+,108+,111+,121?;61-,62+,63+,64+,65+,66+,67+,68-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+;;;/m11.../s1
InChIKeyGSBZEXXRRITQEP-NBKNVGFHSA-O
XLogP-5.04
TPSA2607.45 Ų
H-Bond Donors83
H-Bond Acceptors85
Rotatable Bonds229
Heavy Atoms429
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006167.35
LogP ≤ 5-5.04
H-Bond Donors ≤ 583
H-Bond Acceptors ≤ 1085

Analyze (4R,7S)-4-amino-7-[[(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]-5-oxodecanedioic acid;(4R,7S)-4-amino-7-[[(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-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-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;methane;1-(3-oxobutyl)pyrrole-2,5-dione;phosphorus(2-) monohydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-amino-7-[[(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]-5-oxodecanedioic acid;(4R,7S)-4-amino-7-[[(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-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-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;methane;1-(3-oxobutyl)pyrrole-2,5-dione;phosphorus(2-) monohydride?
The IUPAC name of (4R,7S)-4-amino-7-[[(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]-5-oxodecanedioic acid;(4R,7S)-4-amino-7-[[(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-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-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;methane;1-(3-oxobutyl)pyrrole-2,5-dione;phosphorus(2-) monohydride (CID 158349043) is (4R,7S)-4-amino-7-[[(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]-5-oxodecanedioic acid;(4R,7S)-4-amino-7-[[(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-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-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;methane;1-(3-oxobutyl)pyrrole-2,5-dione;phosphorus(2-) monohydride.
What is the SMILES notation for (4R,7S)-4-amino-7-[[(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]-5-oxodecanedioic acid;(4R,7S)-4-amino-7-[[(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-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-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;methane;1-(3-oxobutyl)pyrrole-2,5-dione;phosphorus(2-) monohydride?
The canonical SMILES for (4R,7S)-4-amino-7-[[(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]-5-oxodecanedioic acid;(4R,7S)-4-amino-7-[[(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-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-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;methane;1-(3-oxobutyl)pyrrole-2,5-dione;phosphorus(2-) monohydride is C.CC(=O)CCN1C(=O)C=CC1=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](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](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](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](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](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](CCCN/C(N)=N/[H])C(=O)C[C@H](CSC1CC(=O)N(CCNC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)C1=O)C(N)=O.[PH-2].
What is the InChIKey of (4R,7S)-4-amino-7-[[(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]-5-oxodecanedioic acid;(4R,7S)-4-amino-7-[[(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-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-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;methane;1-(3-oxobutyl)pyrrole-2,5-dione;phosphorus(2-) monohydride?
The InChIKey is GSBZEXXRRITQEP-NBKNVGFHSA-O. The full InChI is InChI=1S/C152H240N40O38S3.C112H192N36O32S2.C8H9NO3.CH4.HP/c1-11-189-109-48-41-87(4)71-98(109)151(6,7)122(189)38-14-12-15-39-123-152(8,9)99-80-97(233(227,228)229)44-49-110(99)190(123)66-17-13-16-40-124(203)171-65-68-192-126(205)81-121(142(192)226)232-84-95(133(154)217)79-120(202)104(35-25-64-179-150(169)170)185-138(222)92(31-21-60-175-146(161)162)77-118(200)103(34-24-63-178-149(167)168)184-137(221)91(30-20-59-174-145(159)160)76-117(199)102(33-23-62-177-148(165)166)183-136(220)90(29-19-58-173-144(157)158)75-116(198)101(32-22-61-176-147(163)164)182-135(219)89(28-18-57-172-143(155)156)73-96(193)82-180-134(218)88(5)72-115(197)108(85-231-10)181-125(204)51-50-113(195)107(70-86(2)3)188-141(225)111-36-26-67-191(111)127(206)83-230-69-27-37-112(194)105(46-55-131(213)214)186-140(224)94(43-53-129(209)210)78-119(201)106(47-56-132(215)216)187-139(223)93(42-52-128(207)208)74-114(196)100(153)45-54-130(211)212;1-60(2)47-77(147-104(179)79-23-13-45-148(79)90(160)57-180-46-14-24-80(150)75(28-35-94(167)168)145-103(178)67(26-33-92(163)164)54-87(157)76(29-36-95(169)170)146-102(177)66(25-32-91(161)162)50-82(152)70(113)27-34-93(165)166)81(151)30-31-89(159)140-78(59-182-4)83(153)48-61(3)97(172)139-56-69(149)49-62(15-5-37-131-105(115)116)98(173)141-71(19-9-41-135-109(123)124)84(154)51-63(16-6-38-132-106(117)118)99(174)142-72(20-10-42-136-110(125)126)85(155)52-64(17-7-39-133-107(119)120)100(175)143-73(21-11-43-137-111(127)128)86(156)53-65(18-8-40-134-108(121)122)101(176)144-74(22-12-44-138-112(129)130)88(158)55-68(58-181)96(114)171;1-6(10)4-5-9-7(11)2-3-8(9)12;;/h12,14-15,38-39,41,44,48-49,71,80,86,88-95,100-108,111,121H,11,13,16-37,40,42-43,45-47,50-70,72-79,81-85,153H2,1-10H3,(H49-,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,203,204,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,227,228,229);60-68,70-79,181H,5-59,113H2,1-4H3,(H2,114,171)(H,139,172)(H,140,159)(H,141,173)(H,142,174)(H,143,175)(H,144,176)(H,145,178)(H,146,177)(H,147,179)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H4,115,116,131)(H4,117,118,132)(H4,119,120,133)(H4,121,122,134)(H4,123,124,135)(H4,125,126,136)(H4,127,128,137)(H4,129,130,138);2-3H,4-5H2,1H3;1H4;1H/q;;;;-2/p+1/t88-,89+,90+,91+,92+,93+,94+,95-,100-,101-,102-,103-,104-,105-,106-,107+,108+,111+,121?;61-,62+,63+,64+,65+,66+,67+,68-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+;;;/m11.../s1.
What are the key properties of (4R,7S)-4-amino-7-[[(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]-5-oxodecanedioic acid;(4R,7S)-4-amino-7-[[(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-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-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;methane;1-(3-oxobutyl)pyrrole-2,5-dione;phosphorus(2-) monohydride?
(4R,7S)-4-amino-7-[[(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]-5-oxodecanedioic acid;(4R,7S)-4-amino-7-[[(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-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-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;methane;1-(3-oxobutyl)pyrrole-2,5-dione;phosphorus(2-) monohydride has a molecular weight of 6167.35 g/mol, XLogP of -5.04, 229 rotatable bonds, 83 hydrogen bond donors, and 85 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-amino-7-[[(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]-5-oxodecanedioic acid;(4R,7S)-4-amino-7-[[(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-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-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;methane;1-(3-oxobutyl)pyrrole-2,5-dione;phosphorus(2-) monohydride is sourced from PubChem (CID 158349043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).