disodium;(2S)-4-[[[(1R)-1-[[[(5S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(1S)-4-amino-1-[(4S)-4-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-22-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]oxy-3-carboxylatopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-4,13-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-en-27-yl]carbamoyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]oxyethoxy]ethoxy]ethylamino]oxyethylamino]oxyethylamino]oxyethylimino]-5-[[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]-1-[(E)-[(3S)-3-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]pentoxy]methylideneamino]-6-hydroxyhexyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]butanoate

C201H280N45Na2O79S2-17 — CID 59439877

About disodium;(2S)-4-[[[(1R)-1-[[[(5S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(1S)-4-amino-1-[(4S)-4-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-22-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]oxy-3-carboxylatopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-4,13-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-en-27-yl]carbamoyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]oxyethoxy]ethoxy]ethylamino]oxyethylamino]oxyethylamino]oxyethylimino]-5-[[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]-1-[(E)-[(3S)-3-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]pentoxy]methylideneamino]-6-hydroxyhexyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]butanoate

disodium;(2S)-4-[[[(1R)-1-[[[(5S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(1S)-4-amino-1-[(4S)-4-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-22-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]oxy-3-carboxylatopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-4,13-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-en-27-yl]carbamoyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]oxyethoxy]ethoxy]ethylamino]oxyethylamino]oxyethylamino]oxyethylimino]-5-[[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]-1-[(E)-[(3S)-3-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]pentoxy]methylideneamino]-6-hydroxyhexyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]butanoate (PubChem CID 59439877) has the molecular formula C201H280N45Na2O79S2-17 and a molecular weight of 4700.80 g/mol. Its IUPAC name is disodium;(2S)-4-[[[(1R)-1-[[[(5S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(1S)-4-amino-1-[(4S)-4-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-22-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]oxy-3-carboxylatopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-4,13-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-en-27-yl]carbamoyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]oxyethoxy]ethoxy]ethylamino]oxyethylamino]oxyethylamino]oxyethylimino]-5-[[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]-1-[(E)-[(3S)-3-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]pentoxy]methylideneamino]-6-hydroxyhexyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]butanoate.

Molecular Properties

• Compound Name: disodium;(2S)-4-[[[(1R)-1-[[[(5S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(1S)-4-amino-1-[(4S)-4-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-22-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]oxy-3-carboxylatopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-4,13-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-en-27-yl]carbamoyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]oxyethoxy]ethoxy]ethylamino]oxyethylamino]oxyethylamino]oxyethylimino]-5-[[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]-1-[(E)-[(3S)-3-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]pentoxy]methylideneamino]-6-hydroxyhexyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]butanoate
• PubChem CID: 59439877
• Molecular Formula: C201H280N45Na2O79S2-17
• Molecular Weight: 4700.80 g/mol
• Exact Mass: 4697.86
• IUPAC Name: disodium;(2S)-4-[[[(1R)-1-[[[(5S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(1S)-4-amino-1-[(4S)-4-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-22-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]oxy-3-carboxylatopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-4,13-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-en-27-yl]carbamoyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]oxyethoxy]ethoxy]ethylamino]oxyethylamino]oxyethylamino]oxyethylimino]-5-[[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]-1-[(E)-[(3S)-3-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]pentoxy]methylideneamino]-6-hydroxyhexyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]butanoate
• SMILES: CC(O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCOC(=N2)[C@@H](NC(=O)[C@@H]2CCCOC([C@H](CCC(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)COCCOCCNOCCOCCOCCNOCCNOCCNOCC/N=C(\O)[C@H](CCCCNCO[C@H](CCCCNCOCC[C@@H](C(=O)O)N(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])NCOCC[C@@H](C(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])/N=C/O[C@H](CCCC/N=C\OCC[C@@H](C(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])/N=C/OCC[C@@H](C(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O)=N2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CON2CCC[C@H]2C(=O)NCC(N)=O)CC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC1=O.[Na+].[Na+]
• InChI: InChI=1S/C201H299N45O79S2.2Na/c1-126(248)182-195(300)227-146(88-127-22-3-2-4-23-127)188(293)229-152(193(298)226-148(90-129-95-209-138-29-10-6-25-134(129)138)187(292)220-132(93-165(254)255)116-325-246-54-19-35-154(246)194(299)212-98-160(203)250)118-326-327-119-153(197-232-142(33-21-72-318-197)184(289)224-149(91-130-96-210-139-30-11-7-26-135(130)139)190(295)222-144(39-41-164(252)253)186(291)228-151(115-247)192(297)225-150(191(296)233-182)92-131-97-211-140-31-12-8-27-136(131)140)230-185(290)143-34-20-71-317-196(231-143)145(38-40-159(202)249)223-189(294)147(89-128-94-208-137-28-9-5-24-133(128)137)221-161(251)117-312-85-84-310-78-51-217-324-87-86-311-83-82-309-77-50-216-322-80-53-219-323-81-52-218-321-79-49-207-183(288)141(213-125-320-163(215-124-316-76-45-158(201(307)308)245(69-61-240(111-178(280)281)112-179(282)283)70-62-241(113-180(284)285)114-181(286)287)37-15-18-47-205-121-314-74-43-156(199(303)304)243(65-57-236(103-170(264)265)104-171(266)267)66-58-237(105-172(268)269)106-173(270)271)32-13-16-48-206-122-319-162(214-123-315-75-44-157(200(305)306)244(67-59-238(107-174(272)273)108-175(274)275)68-60-239(109-176(276)277)110-177(278)279)36-14-17-46-204-120-313-73-42-155(198(301)302)242(63-55-234(99-166(256)257)100-167(258)259)64-56-235(101-168(260)261)102-169(262)263;;/h2-12,22-31,94-97,121,124-126,132,141-158,162-163,182,204,206,208-211,214,216-219,247-248H,13-21,32-93,98-120,122-123H2,1H3,(H2,202,249)(H2,203,250)(H,207,288)(H,212,299)(H,220,292)(H,221,251)(H,222,295)(H,223,294)(H,224,289)(H,225,297)(H,226,298)(H,227,300)(H,228,291)(H,229,293)(H,230,290)(H,233,296)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,301,302)(H,303,304)(H,305,306)(H,307,308);;/q;2*+1/p-19/b205-121-,213-125+,215-124+;;/t126?,132-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,162+,163+,182-;;/m0../s1
• InChIKey: DGZAOSCJGAUKBH-ZEUJTQIASA-A
• XLogP: -42.07
• TPSA: 1820.10 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 103
• Rotatable Bonds: 172
• Heavy Atoms: 329
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4700.80
LogP ≤ 5	-42.07
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	103

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-4-[[[(1R)-1-[[[(5S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(1S)-4-amino-1-[(4S)-4-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-22-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]oxy-3-carboxylatopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-4,13-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-en-27-yl]carbamoyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]oxyethoxy]ethoxy]ethylamino]oxyethylamino]oxyethylamino]oxyethylimino]-5-[[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]-1-[(E)-[(3S)-3-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]pentoxy]methylideneamino]-6-hydroxyhexyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]butanoate?

The IUPAC name of disodium;(2S)-4-[[[(1R)-1-[[[(5S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(1S)-4-amino-1-[(4S)-4-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-22-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]oxy-3-carboxylatopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-4,13-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-en-27-yl]carbamoyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]oxyethoxy]ethoxy]ethylamino]oxyethylamino]oxyethylamino]oxyethylimino]-5-[[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]-1-[(E)-[(3S)-3-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]pentoxy]methylideneamino]-6-hydroxyhexyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]butanoate (CID 59439877) is disodium;(2S)-4-[[[(1R)-1-[[[(5S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(1S)-4-amino-1-[(4S)-4-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-22-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]oxy-3-carboxylatopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-4,13-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-en-27-yl]carbamoyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]oxyethoxy]ethoxy]ethylamino]oxyethylamino]oxyethylamino]oxyethylimino]-5-[[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]-1-[(E)-[(3S)-3-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]pentoxy]methylideneamino]-6-hydroxyhexyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]butanoate.

What is the SMILES notation for disodium;(2S)-4-[[[(1R)-1-[[[(5S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(1S)-4-amino-1-[(4S)-4-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-22-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]oxy-3-carboxylatopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-4,13-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-en-27-yl]carbamoyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]oxyethoxy]ethoxy]ethylamino]oxyethylamino]oxyethylamino]oxyethylimino]-5-[[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]-1-[(E)-[(3S)-3-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]pentoxy]methylideneamino]-6-hydroxyhexyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]butanoate?

The canonical SMILES for disodium;(2S)-4-[[[(1R)-1-[[[(5S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(1S)-4-amino-1-[(4S)-4-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-22-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]oxy-3-carboxylatopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-4,13-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-en-27-yl]carbamoyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]oxyethoxy]ethoxy]ethylamino]oxyethylamino]oxyethylamino]oxyethylimino]-5-[[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]-1-[(E)-[(3S)-3-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]pentoxy]methylideneamino]-6-hydroxyhexyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]butanoate is CC(O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCOC(=N2)[C@@H](NC(=O)[C@@H]2CCCOC([C@H](CCC(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)COCCOCCNOCCOCCOCCNOCCNOCCNOCC/N=C(\O)[C@H](CCCCNCO[C@H](CCCCNCOCC[C@@H](C(=O)O)N(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])NCOCC[C@@H](C(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])/N=C/O[C@H](CCCC/N=C\OCC[C@@H](C(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])/N=C/OCC[C@@H](C(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O)=N2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CON2CCC[C@H]2C(=O)NCC(N)=O)CC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC1=O.[Na+].[Na+].

What is the InChIKey of disodium;(2S)-4-[[[(1R)-1-[[[(5S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(1S)-4-amino-1-[(4S)-4-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-22-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]oxy-3-carboxylatopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-4,13-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-en-27-yl]carbamoyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]oxyethoxy]ethoxy]ethylamino]oxyethylamino]oxyethylamino]oxyethylimino]-5-[[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]-1-[(E)-[(3S)-3-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]pentoxy]methylideneamino]-6-hydroxyhexyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]butanoate?

The InChIKey is DGZAOSCJGAUKBH-ZEUJTQIASA-A. The full InChI is InChI=1S/C201H299N45O79S2.2Na/c1-126(248)182-195(300)227-146(88-127-22-3-2-4-23-127)188(293)229-152(193(298)226-148(90-129-95-209-138-29-10-6-25-134(129)138)187(292)220-132(93-165(254)255)116-325-246-54-19-35-154(246)194(299)212-98-160(203)250)118-326-327-119-153(197-232-142(33-21-72-318-197)184(289)224-149(91-130-96-210-139-30-11-7-26-135(130)139)190(295)222-144(39-41-164(252)253)186(291)228-151(115-247)192(297)225-150(191(296)233-182)92-131-97-211-140-31-12-8-27-136(131)140)230-185(290)143-34-20-71-317-196(231-143)145(38-40-159(202)249)223-189(294)147(89-128-94-208-137-28-9-5-24-133(128)137)221-161(251)117-312-85-84-310-78-51-217-324-87-86-311-83-82-309-77-50-216-322-80-53-219-323-81-52-218-321-79-49-207-183(288)141(213-125-320-163(215-124-316-76-45-158(201(307)308)245(69-61-240(111-178(280)281)112-179(282)283)70-62-241(113-180(284)285)114-181(286)287)37-15-18-47-205-121-314-74-43-156(199(303)304)243(65-57-236(103-170(264)265)104-171(266)267)66-58-237(105-172(268)269)106-173(270)271)32-13-16-48-206-122-319-162(214-123-315-75-44-157(200(305)306)244(67-59-238(107-174(272)273)108-175(274)275)68-60-239(109-176(276)277)110-177(278)279)36-14-17-46-204-120-313-73-42-155(198(301)302)242(63-55-234(99-166(256)257)100-167(258)259)64-56-235(101-168(260)261)102-169(262)263;;/h2-12,22-31,94-97,121,124-126,132,141-158,162-163,182,204,206,208-211,214,216-219,247-248H,13-21,32-93,98-120,122-123H2,1H3,(H2,202,249)(H2,203,250)(H,207,288)(H,212,299)(H,220,292)(H,221,251)(H,222,295)(H,223,294)(H,224,289)(H,225,297)(H,226,298)(H,227,300)(H,228,291)(H,229,293)(H,230,290)(H,233,296)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,301,302)(H,303,304)(H,305,306)(H,307,308);;/q;2*+1/p-19/b205-121-,213-125+,215-124+;;/t126?,132-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,162+,163+,182-;;/m0../s1.

What are the key properties of disodium;(2S)-4-[[[(1R)-1-[[[(5S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(1S)-4-amino-1-[(4S)-4-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-22-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]oxy-3-carboxylatopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-4,13-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-en-27-yl]carbamoyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]oxyethoxy]ethoxy]ethylamino]oxyethylamino]oxyethylamino]oxyethylimino]-5-[[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]-1-[(E)-[(3S)-3-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]pentoxy]methylideneamino]-6-hydroxyhexyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]butanoate?

disodium;(2S)-4-[[[(1R)-1-[[[(5S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(1S)-4-amino-1-[(4S)-4-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-22-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]oxy-3-carboxylatopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-4,13-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-en-27-yl]carbamoyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]oxyethoxy]ethoxy]ethylamino]oxyethylamino]oxyethylamino]oxyethylimino]-5-[[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]-1-[(E)-[(3S)-3-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]pentoxy]methylideneamino]-6-hydroxyhexyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]butanoate has a molecular weight of 4700.80 g/mol, XLogP of -42.07, 172 rotatable bonds, 32 hydrogen bond donors, and 103 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2S)-4-[[[(1R)-1-[[[(5S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(1S)-4-amino-1-[(4S)-4-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-22-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]oxy-3-carboxylatopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-19-benzyl-7-(2-carboxylatoethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-4,13-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-en-27-yl]carbamoyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]oxyethoxy]ethoxy]ethylamino]oxyethylamino]oxyethylamino]oxyethylimino]-5-[[(1R)-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]-1-[(E)-[(3S)-3-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]-3-carboxylatopropoxy]methylideneamino]pentoxy]methylideneamino]-6-hydroxyhexyl]amino]methoxy]-5-[[(3S)-3-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-carboxypropoxy]methylamino]pentyl]amino]methoxy]-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]butanoate is sourced from PubChem (CID 59439877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).