5-[[2-[2-[[(3S,6R)-7-[4-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid;sulfane

C200H273ClN24O50S13 — CID 163752175

About 5-[[2-[2-[[(3S,6R)-7-[4-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid;sulfane

5-[[2-[2-[[(3S,6R)-7-[4-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid;sulfane (PubChem CID 163752175) has the molecular formula C200H273ClN24O50S13 and a molecular weight of 4265.83 g/mol. Its IUPAC name is 5-[[2-[2-[[(3S,6R)-7-[4-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid;sulfane.

Molecular Properties

• Compound Name: 5-[[2-[2-[[(3S,6R)-7-[4-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid;sulfane
• PubChem CID: 163752175
• Molecular Formula: C200H273ClN24O50S13
• Molecular Weight: 4265.83 g/mol
• Exact Mass: 4261.56
• IUPAC Name: 5-[[2-[2-[[(3S,6R)-7-[4-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid;sulfane
• SMILES: CCC(C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](NC(=O)C3SCSC3C(=O)O)CN2S(=O)(=O)CCSC)C(C)C)cc1)C(C)C.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SC1CC(=O)N(CCCCNC(=O)c3cnc(NC(=O)CCSC)c(CC(=O)C4SCSC4C(=O)O)c3)C1=O)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)COC(CNC(=O)CSC)CNC(=O)C8SCSC8C(=O)O)C(C)C)cc7)C[C@@H]5C=N6)cc4N=C[C@@H]3C2)cc1.S.S
• InChI: InChI=1S/C74H115N9O18S4.C64H72N8O15S3.C62H82ClN7O17S4.2H2S/c1-16-45(8)63(59(99-13)38-60(87)82-31-21-25-54(82)65(100-14)47(10)56(84)34-46(9)64(88)49-22-18-17-19-23-49)80(11)71(92)53(42(2)3)37-58(86)62(44(6)7)81(12)74(96)101-40-48-26-28-51(29-27-48)77-68(89)50(24-20-30-76-73(75)95)35-57(85)61(43(4)5)79-69(90)55-36-52(39-83(55)105(97,98)33-32-102-15)78-70(91)66-67(72(93)94)104-41-103-66;1-35(2)57(70-55(74)32-87-45(28-67-56(75)33-88-7)29-68-61(77)58-59(64(80)81)90-34-89-58)50(73)19-36(3)60(76)69-41-13-9-37(10-14-41)39-20-42-26-65-48-24-53(51(83-5)22-46(48)62(78)71(42)30-39)85-17-8-18-86-54-25-49-47(23-52(54)84-6)63(79)72-31-40(21-43(72)27-66-49)38-11-15-44(82-4)16-12-38;1-33-15-14-16-44(84-10)62(82)30-42(85-59(81)67-62)34(2)53-61(6,87-53)45(29-48(74)69(8)39-24-36(23-33)25-41(83-9)50(39)63)86-58(80)35(3)68(7)47(73)17-19-60(4,5)91-43-28-49(75)70(56(43)77)21-13-12-20-64-55(76)38-26-37(54(65-31-38)66-46(72)18-22-88-11)27-40(71)51-52(57(78)79)90-32-89-51;;/h17-19,22-23,26-29,42-47,50,52-55,59,61-67,88H,16,20-21,24-25,30-41H2,1-15H3,(H,77,89)(H,78,91)(H,79,90)(H,93,94)(H3,75,76,95);9-16,22-27,30-31,35-36,42-43,45,57-59H,8,17-21,28-29,32-34H2,1-7H3,(H,67,75)(H,68,77)(H,69,76)(H,70,74)(H,80,81);14-16,24-26,31,34-35,42-45,51-53,82H,12-13,17-23,27-30,32H2,1-11H3,(H,64,76)(H,67,81)(H,78,79)(H,65,66,72);2*1H2/b;;16-14+,33-15+;;/t45?,46-,47-,50+,52-,53-,54-,55-,59?,61-,62-,63-,64+,65+,66?,67?;36-,42-,43+,45?,57+,58?,59?;34-,35+,42+,43?,44-,45+,51?,52?,53+,61-,62+;;/m011../s1
• InChIKey: LQYCXEOTHYLSHS-QHXQWCBHSA-N
• XLogP: 21.62
• TPSA: 987.96 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 60
• Rotatable Bonds: 96
• Heavy Atoms: 288
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4265.83
LogP ≤ 5	21.62
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	60

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-[[(3S,6R)-7-[4-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid;sulfane?

The IUPAC name of 5-[[2-[2-[[(3S,6R)-7-[4-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid;sulfane (CID 163752175) is 5-[[2-[2-[[(3S,6R)-7-[4-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid;sulfane.

What is the SMILES notation for 5-[[2-[2-[[(3S,6R)-7-[4-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid;sulfane?

The canonical SMILES for 5-[[2-[2-[[(3S,6R)-7-[4-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid;sulfane is CCC(C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](NC(=O)C3SCSC3C(=O)O)CN2S(=O)(=O)CCSC)C(C)C)cc1)C(C)C.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SC1CC(=O)N(CCCCNC(=O)c3cnc(NC(=O)CCSC)c(CC(=O)C4SCSC4C(=O)O)c3)C1=O)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)COC(CNC(=O)CSC)CNC(=O)C8SCSC8C(=O)O)C(C)C)cc7)C[C@@H]5C=N6)cc4N=C[C@@H]3C2)cc1.S.S.

What is the InChIKey of 5-[[2-[2-[[(3S,6R)-7-[4-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid;sulfane?

The InChIKey is LQYCXEOTHYLSHS-QHXQWCBHSA-N. The full InChI is InChI=1S/C74H115N9O18S4.C64H72N8O15S3.C62H82ClN7O17S4.2H2S/c1-16-45(8)63(59(99-13)38-60(87)82-31-21-25-54(82)65(100-14)47(10)56(84)34-46(9)64(88)49-22-18-17-19-23-49)80(11)71(92)53(42(2)3)37-58(86)62(44(6)7)81(12)74(96)101-40-48-26-28-51(29-27-48)77-68(89)50(24-20-30-76-73(75)95)35-57(85)61(43(4)5)79-69(90)55-36-52(39-83(55)105(97,98)33-32-102-15)78-70(91)66-67(72(93)94)104-41-103-66;1-35(2)57(70-55(74)32-87-45(28-67-56(75)33-88-7)29-68-61(77)58-59(64(80)81)90-34-89-58)50(73)19-36(3)60(76)69-41-13-9-37(10-14-41)39-20-42-26-65-48-24-53(51(83-5)22-46(48)62(78)71(42)30-39)85-17-8-18-86-54-25-49-47(23-52(54)84-6)63(79)72-31-40(21-43(72)27-66-49)38-11-15-44(82-4)16-12-38;1-33-15-14-16-44(84-10)62(82)30-42(85-59(81)67-62)34(2)53-61(6,87-53)45(29-48(74)69(8)39-24-36(23-33)25-41(83-9)50(39)63)86-58(80)35(3)68(7)47(73)17-19-60(4,5)91-43-28-49(75)70(56(43)77)21-13-12-20-64-55(76)38-26-37(54(65-31-38)66-46(72)18-22-88-11)27-40(71)51-52(57(78)79)90-32-89-51;;/h17-19,22-23,26-29,42-47,50,52-55,59,61-67,88H,16,20-21,24-25,30-41H2,1-15H3,(H,77,89)(H,78,91)(H,79,90)(H,93,94)(H3,75,76,95);9-16,22-27,30-31,35-36,42-43,45,57-59H,8,17-21,28-29,32-34H2,1-7H3,(H,67,75)(H,68,77)(H,69,76)(H,70,74)(H,80,81);14-16,24-26,31,34-35,42-45,51-53,82H,12-13,17-23,27-30,32H2,1-11H3,(H,64,76)(H,67,81)(H,78,79)(H,65,66,72);2*1H2/b;;16-14+,33-15+;;/t45?,46-,47-,50+,52-,53-,54-,55-,59?,61-,62-,63-,64+,65+,66?,67?;36-,42-,43+,45?,57+,58?,59?;34-,35+,42+,43?,44-,45+,51?,52?,53+,61-,62+;;/m011../s1.

What are the key properties of 5-[[2-[2-[[(3S,6R)-7-[4-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid;sulfane?

5-[[2-[2-[[(3S,6R)-7-[4-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid;sulfane has a molecular weight of 4265.83 g/mol, XLogP of 21.62, 96 rotatable bonds, 17 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[2-[[(3S,6R)-7-[4-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethoxy]-3-[(2-methylsulfanylacetyl)amino]propyl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[[(3S,5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-1-(2-methylsulfanylethylsulfonyl)pyrrolidin-3-yl]carbamoyl]-1,3-dithiolane-4-carboxylic acid;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid;sulfane is sourced from PubChem (CID 163752175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).