(2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[1-[3-[2-[2-[3-[2-[3-[[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]-2-methylpropan-2-yl]disulfanyl]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid;9H-fluoren-9-ylmethyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[2-methyl-2-(3-oxoheptyldisulfanyl)propoxy]carbonylamino]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate

C184H228F5N29O53S5 — CID 172950191

IUPAC(2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[1-[3-[2-[2-[3-[2-[3-[[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]-2-methylpropan-2-yl]disulfanyl]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid;9H-fluoren-9-ylmethyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[2-methyl-2-(3-oxoheptyldisulfanyl)propoxy]carbonylamino]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate
SMILESC=C1C[C@@H](/C=N/OC)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C(=O)N4CC(=C)C[C@H]4C4OCCN4C(=O)OCC4c5ccccc5-c5ccccc54)cc3OC)cc2NC(=O)OCC(C)(C)SSCCC(=O)CCCC)C1.O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)NCCNC(=O)CCSSC(C)(C)COC(=O)Nc2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC(=C)C[C@H]3C=N4)c(OC)cc2C(=O)N2CC(=C)C[C@H]2/C=N/OC)C1=O)C(=O)O
InChIInChI=1S/C101H131N21O33S3.C63H78N6O13S2.C20H19F5N2O7/c1-55-34-63-49-110-70-43-77(75(148-5)41-66(70)93(140)121(63)51-55)153-27-9-8-10-28-154-78-44-71(67(42-76(78)149-6)94(141)122-52-56(2)35-64(122)50-112-150-7)117-100(147)155-54-101(3,4)158-157-33-21-82(128)106-24-23-105-81(127)20-29-151-31-32-152-30-25-107-80(126)19-26-120-83(129)46-79(95(120)142)156-53-60(96(143)144)38-74(125)72(45-86(134)135)116-91(138)59(40-85(132)133)37-73(124)68(12-11-22-108-98(102)103)114-90(137)58(39-84(130)131)36-65(123)17-18-69(97(145)146)115-89(136)57-13-15-61(16-14-57)109-47-62-48-111-88-87(113-62)92(139)119-99(104)118-88;1-9-10-18-43(70)23-28-83-84-63(4,5)39-82-61(73)66-52-34-57(55(76-7)32-49(52)59(72)68-36-40(2)29-42(68)35-65-77-8)79-26-17-11-16-25-78-56-33-51(64)48(31-54(56)75-6)58(71)69-37-41(3)30-53(69)60-67(24-27-80-60)62(74)81-38-50-46-21-14-12-19-44(46)45-20-13-15-22-47(45)50;21-15-16(22)18(24)20(19(25)17(15)23)34-14(31)4-7-32-9-10-33-8-5-26-11(28)3-6-27-12(29)1-2-13(27)30/h13-16,41-44,48-50,58-60,63-64,68-69,72,79,109H,1-2,8-12,17-40,45-47,51-54H2,3-7H3,(H,105,127)(H,106,128)(H,107,126)(H,114,137)(H,115,136)(H,116,138)(H,117,147)(H,130,131)(H,132,133)(H,134,135)(H,143,144)(H,145,146)(H4,102,103,108)(H3,104,111,118,119,139);12-15,19-22,31-35,42,50,53,60H,2-3,9-11,16-18,23-30,36-39,64H2,1,4-8H3,(H,66,73);1-2H,3-10H2,(H,26,28)/b112-50+;65-35+;/t58-,59-,60-,63-,64-,68-,69-,72-,79?;42-,53-,60?;/m00./s1
InChIKeyOELKVLCCAYJRSJ-VNCUJIKJSA-N
MW3949.32 g/mol
LogP16.39
Rot. Bonds112

About (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[1-[3-[2-[2-[3-[2-[3-[[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]-2-methylpropan-2-yl]disulfanyl]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid;9H-fluoren-9-ylmethyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[2-methyl-2-(3-oxoheptyldisulfanyl)propoxy]carbonylamino]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate

(2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[1-[3-[2-[2-[3-[2-[3-[[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]-2-methylpropan-2-yl]disulfanyl]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid;9H-fluoren-9-ylmethyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[2-methyl-2-(3-oxoheptyldisulfanyl)propoxy]carbonylamino]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate (PubChem CID 172950191) has the molecular formula C184H228F5N29O53S5 and a molecular weight of 3949.32 g/mol. Its IUPAC name is (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[1-[3-[2-[2-[3-[2-[3-[[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]-2-methylpropan-2-yl]disulfanyl]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid;9H-fluoren-9-ylmethyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[2-methyl-2-(3-oxoheptyldisulfanyl)propoxy]carbonylamino]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[1-[3-[2-[2-[3-[2-[3-[[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]-2-methylpropan-2-yl]disulfanyl]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid;9H-fluoren-9-ylmethyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[2-methyl-2-(3-oxoheptyldisulfanyl)propoxy]carbonylamino]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate
PubChem CID172950191
Molecular FormulaC184H228F5N29O53S5
Molecular Weight3949.32 g/mol
Exact Mass3946.46
IUPAC Name(2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[1-[3-[2-[2-[3-[2-[3-[[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]-2-methylpropan-2-yl]disulfanyl]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid;9H-fluoren-9-ylmethyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[2-methyl-2-(3-oxoheptyldisulfanyl)propoxy]carbonylamino]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate
SMILESC=C1C[C@@H](/C=N/OC)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C(=O)N4CC(=C)C[C@H]4C4OCCN4C(=O)OCC4c5ccccc5-c5ccccc54)cc3OC)cc2NC(=O)OCC(C)(C)SSCCC(=O)CCCC)C1.O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)NCCNC(=O)CCSSC(C)(C)COC(=O)Nc2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC(=C)C[C@H]3C=N4)c(OC)cc2C(=O)N2CC(=C)C[C@H]2/C=N/OC)C1=O)C(=O)O
InChIInChI=1S/C101H131N21O33S3.C63H78N6O13S2.C20H19F5N2O7/c1-55-34-63-49-110-70-43-77(75(148-5)41-66(70)93(140)121(63)51-55)153-27-9-8-10-28-154-78-44-71(67(42-76(78)149-6)94(141)122-52-56(2)35-64(122)50-112-150-7)117-100(147)155-54-101(3,4)158-157-33-21-82(128)106-24-23-105-81(127)20-29-151-31-32-152-30-25-107-80(126)19-26-120-83(129)46-79(95(120)142)156-53-60(96(143)144)38-74(125)72(45-86(134)135)116-91(138)59(40-85(132)133)37-73(124)68(12-11-22-108-98(102)103)114-90(137)58(39-84(130)131)36-65(123)17-18-69(97(145)146)115-89(136)57-13-15-61(16-14-57)109-47-62-48-111-88-87(113-62)92(139)119-99(104)118-88;1-9-10-18-43(70)23-28-83-84-63(4,5)39-82-61(73)66-52-34-57(55(76-7)32-49(52)59(72)68-36-40(2)29-42(68)35-65-77-8)79-26-17-11-16-25-78-56-33-51(64)48(31-54(56)75-6)58(71)69-37-41(3)30-53(69)60-67(24-27-80-60)62(74)81-38-50-46-21-14-12-19-44(46)45-20-13-15-22-47(45)50;21-15-16(22)18(24)20(19(25)17(15)23)34-14(31)4-7-32-9-10-33-8-5-26-11(28)3-6-27-12(29)1-2-13(27)30/h13-16,41-44,48-50,58-60,63-64,68-69,72,79,109H,1-2,8-12,17-40,45-47,51-54H2,3-7H3,(H,105,127)(H,106,128)(H,107,126)(H,114,137)(H,115,136)(H,116,138)(H,117,147)(H,130,131)(H,132,133)(H,134,135)(H,143,144)(H,145,146)(H4,102,103,108)(H3,104,111,118,119,139);12-15,19-22,31-35,42,50,53,60H,2-3,9-11,16-18,23-30,36-39,64H2,1,4-8H3,(H,66,73);1-2H,3-10H2,(H,26,28)/b112-50+;65-35+;/t58-,59-,60-,63-,64-,68-,69-,72-,79?;42-,53-,60?;/m00./s1
InChIKeyOELKVLCCAYJRSJ-VNCUJIKJSA-N
XLogP16.39
TPSA1120.01 Ų
H-Bond Donors21
H-Bond Acceptors63
Rotatable Bonds112
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003949.32
LogP ≤ 516.39
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1063

Analyze (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[1-[3-[2-[2-[3-[2-[3-[[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]-2-methylpropan-2-yl]disulfanyl]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid;9H-fluoren-9-ylmethyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[2-methyl-2-(3-oxoheptyldisulfanyl)propoxy]carbonylamino]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[1-[3-[2-[2-[3-[2-[3-[[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]-2-methylpropan-2-yl]disulfanyl]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid;9H-fluoren-9-ylmethyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[2-methyl-2-(3-oxoheptyldisulfanyl)propoxy]carbonylamino]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate?
The IUPAC name of (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[1-[3-[2-[2-[3-[2-[3-[[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]-2-methylpropan-2-yl]disulfanyl]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid;9H-fluoren-9-ylmethyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[2-methyl-2-(3-oxoheptyldisulfanyl)propoxy]carbonylamino]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate (CID 172950191) is (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[1-[3-[2-[2-[3-[2-[3-[[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]-2-methylpropan-2-yl]disulfanyl]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid;9H-fluoren-9-ylmethyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[2-methyl-2-(3-oxoheptyldisulfanyl)propoxy]carbonylamino]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[1-[3-[2-[2-[3-[2-[3-[[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]-2-methylpropan-2-yl]disulfanyl]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid;9H-fluoren-9-ylmethyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[2-methyl-2-(3-oxoheptyldisulfanyl)propoxy]carbonylamino]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[1-[3-[2-[2-[3-[2-[3-[[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]-2-methylpropan-2-yl]disulfanyl]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid;9H-fluoren-9-ylmethyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[2-methyl-2-(3-oxoheptyldisulfanyl)propoxy]carbonylamino]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate is C=C1C[C@@H](/C=N/OC)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C(=O)N4CC(=C)C[C@H]4C4OCCN4C(=O)OCC4c5ccccc5-c5ccccc54)cc3OC)cc2NC(=O)OCC(C)(C)SSCCC(=O)CCCC)C1.O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)NCCNC(=O)CCSSC(C)(C)COC(=O)Nc2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC(=C)C[C@H]3C=N4)c(OC)cc2C(=O)N2CC(=C)C[C@H]2/C=N/OC)C1=O)C(=O)O.
What is the InChIKey of (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[1-[3-[2-[2-[3-[2-[3-[[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]-2-methylpropan-2-yl]disulfanyl]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid;9H-fluoren-9-ylmethyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[2-methyl-2-(3-oxoheptyldisulfanyl)propoxy]carbonylamino]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate?
The InChIKey is OELKVLCCAYJRSJ-VNCUJIKJSA-N. The full InChI is InChI=1S/C101H131N21O33S3.C63H78N6O13S2.C20H19F5N2O7/c1-55-34-63-49-110-70-43-77(75(148-5)41-66(70)93(140)121(63)51-55)153-27-9-8-10-28-154-78-44-71(67(42-76(78)149-6)94(141)122-52-56(2)35-64(122)50-112-150-7)117-100(147)155-54-101(3,4)158-157-33-21-82(128)106-24-23-105-81(127)20-29-151-31-32-152-30-25-107-80(126)19-26-120-83(129)46-79(95(120)142)156-53-60(96(143)144)38-74(125)72(45-86(134)135)116-91(138)59(40-85(132)133)37-73(124)68(12-11-22-108-98(102)103)114-90(137)58(39-84(130)131)36-65(123)17-18-69(97(145)146)115-89(136)57-13-15-61(16-14-57)109-47-62-48-111-88-87(113-62)92(139)119-99(104)118-88;1-9-10-18-43(70)23-28-83-84-63(4,5)39-82-61(73)66-52-34-57(55(76-7)32-49(52)59(72)68-36-40(2)29-42(68)35-65-77-8)79-26-17-11-16-25-78-56-33-51(64)48(31-54(56)75-6)58(71)69-37-41(3)30-53(69)60-67(24-27-80-60)62(74)81-38-50-46-21-14-12-19-44(46)45-20-13-15-22-47(45)50;21-15-16(22)18(24)20(19(25)17(15)23)34-14(31)4-7-32-9-10-33-8-5-26-11(28)3-6-27-12(29)1-2-13(27)30/h13-16,41-44,48-50,58-60,63-64,68-69,72,79,109H,1-2,8-12,17-40,45-47,51-54H2,3-7H3,(H,105,127)(H,106,128)(H,107,126)(H,114,137)(H,115,136)(H,116,138)(H,117,147)(H,130,131)(H,132,133)(H,134,135)(H,143,144)(H,145,146)(H4,102,103,108)(H3,104,111,118,119,139);12-15,19-22,31-35,42,50,53,60H,2-3,9-11,16-18,23-30,36-39,64H2,1,4-8H3,(H,66,73);1-2H,3-10H2,(H,26,28)/b112-50+;65-35+;/t58-,59-,60-,63-,64-,68-,69-,72-,79?;42-,53-,60?;/m00./s1.
What are the key properties of (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[1-[3-[2-[2-[3-[2-[3-[[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]-2-methylpropan-2-yl]disulfanyl]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid;9H-fluoren-9-ylmethyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[2-methyl-2-(3-oxoheptyldisulfanyl)propoxy]carbonylamino]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate?
(2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[1-[3-[2-[2-[3-[2-[3-[[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]-2-methylpropan-2-yl]disulfanyl]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid;9H-fluoren-9-ylmethyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[2-methyl-2-(3-oxoheptyldisulfanyl)propoxy]carbonylamino]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate has a molecular weight of 3949.32 g/mol, XLogP of 16.39, 112 rotatable bonds, 21 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[1-[3-[2-[2-[3-[2-[3-[[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]-2-methylpropan-2-yl]disulfanyl]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid;9H-fluoren-9-ylmethyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[2-methyl-2-(3-oxoheptyldisulfanyl)propoxy]carbonylamino]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 172950191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).