(4S)-5-[[(2S)-1-[(2S)-2-[[2-[[(3S,6S,9S,12R,27R,30S,33S)-27-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-30,33-bis(2-carboxyethyl)-9-(carboxymethyl)-3-(hydroxymethyl)-6-methyl-2,5,8,11,16,23,29,32,35-nonaoxo-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-12-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

C189H280N56O55S2 — CID 162648215

About (4S)-5-[[(2S)-1-[(2S)-2-[[2-[[(3S,6S,9S,12R,27R,30S,33S)-27-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-30,33-bis(2-carboxyethyl)-9-(carboxymethyl)-3-(hydroxymethyl)-6-methyl-2,5,8,11,16,23,29,32,35-nonaoxo-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-12-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[(2S)-2-[[2-[[(3S,6S,9S,12R,27R,30S,33S)-27-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-30,33-bis(2-carboxyethyl)-9-(carboxymethyl)-3-(hydroxymethyl)-6-methyl-2,5,8,11,16,23,29,32,35-nonaoxo-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-12-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 162648215) has the molecular formula C189H280N56O55S2 and a molecular weight of 4280.79 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[(2S)-2-[[2-[[(3S,6S,9S,12R,27R,30S,33S)-27-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-30,33-bis(2-carboxyethyl)-9-(carboxymethyl)-3-(hydroxymethyl)-6-methyl-2,5,8,11,16,23,29,32,35-nonaoxo-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-12-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[(2S)-2-[[2-[[(3S,6S,9S,12R,27R,30S,33S)-27-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-30,33-bis(2-carboxyethyl)-9-(carboxymethyl)-3-(hydroxymethyl)-6-methyl-2,5,8,11,16,23,29,32,35-nonaoxo-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-12-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 162648215
• Molecular Formula: C189H280N56O55S2
• Molecular Weight: 4280.79 g/mol
• Exact Mass: 4278.03
• IUPAC Name: (4S)-5-[[(2S)-1-[(2S)-2-[[2-[[(3S,6S,9S,12R,27R,30S,33S)-27-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-30,33-bis(2-carboxyethyl)-9-(carboxymethyl)-3-(hydroxymethyl)-6-methyl-2,5,8,11,16,23,29,32,35-nonaoxo-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-12-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCCC2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C189H280N56O55S2/c1-93(2)71-123(167(282)219-115(31-20-66-209-188(199)200)161(276)236-130(79-105-85-203-92-213-105)172(287)234-128(77-103-42-50-109(251)51-43-103)169(284)229-124(72-94(3)4)168(283)237-132(81-143(193)254)174(289)235-129(78-104-84-211-111-26-12-11-25-110(104)111)171(286)231-125(73-95(5)6)176(291)242-152(99(10)247)182(297)225-116(32-21-67-210-189(201)202)158(273)221-117(52-56-141(191)252)162(277)218-113(29-18-64-207-186(195)196)159(274)227-122(153(194)268)74-100-36-44-106(248)45-37-100)230-175(290)134(83-151(266)267)228-154(269)96(7)214-165(280)126(75-101-38-46-107(249)47-39-101)233-170(285)127(76-102-40-48-108(250)49-41-102)232-160(275)114(30-19-65-208-187(197)198)220-173(288)131(80-142(192)253)238-178(293)137-89-302-91-146(257)206-62-16-15-61-205-145(256)90-301-88-136(177(292)239-133(82-150(264)265)166(281)215-97(8)155(270)240-135(87-246)185(300)245-70-24-35-140(245)181(296)224-120(55-59-149(262)263)163(278)222-119(164(279)241-137)54-58-148(260)261)217-144(255)86-212-179(294)138-33-22-68-243(138)183(298)98(9)216-157(272)118(53-57-147(258)259)223-180(295)139-34-23-69-244(139)184(299)121(27-13-14-60-190)226-156(271)112-28-17-63-204-112/h11-12,25-26,36-51,84-85,92-99,112-140,152,204,211,246-251H,13-24,27-35,52-83,86-91,190H2,1-10H3,(H2,191,252)(H2,192,253)(H2,193,254)(H2,194,268)(H,203,213)(H,205,256)(H,206,257)(H,212,294)(H,214,280)(H,215,281)(H,216,272)(H,217,255)(H,218,277)(H,219,282)(H,220,288)(H,221,273)(H,222,278)(H,223,295)(H,224,296)(H,225,297)(H,226,271)(H,227,274)(H,228,269)(H,229,284)(H,230,290)(H,231,286)(H,232,275)(H,233,285)(H,234,287)(H,235,289)(H,236,276)(H,237,283)(H,238,293)(H,239,292)(H,240,270)(H,241,279)(H,242,291)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H4,195,196,207)(H4,197,198,208)(H4,199,200,209)(H4,201,202,210)/t96-,97-,98-,99+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140?,152-/m0/s1
• InChIKey: JJUVINZJWYAOGR-WZACFIHESA-N
• XLogP: -17.34
• TPSA: 1802.49 Ų
• H-Bond Donors: 63
• H-Bond Acceptors: 59
• Rotatable Bonds: 111
• Heavy Atoms: 302
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4280.79
LogP ≤ 5	-17.34
H-Bond Donors ≤ 5	63
H-Bond Acceptors ≤ 10	59

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[(2S)-2-[[2-[[(3S,6S,9S,12R,27R,30S,33S)-27-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-30,33-bis(2-carboxyethyl)-9-(carboxymethyl)-3-(hydroxymethyl)-6-methyl-2,5,8,11,16,23,29,32,35-nonaoxo-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-12-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[(2S)-2-[[2-[[(3S,6S,9S,12R,27R,30S,33S)-27-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-30,33-bis(2-carboxyethyl)-9-(carboxymethyl)-3-(hydroxymethyl)-6-methyl-2,5,8,11,16,23,29,32,35-nonaoxo-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-12-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 162648215) is (4S)-5-[[(2S)-1-[(2S)-2-[[2-[[(3S,6S,9S,12R,27R,30S,33S)-27-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-30,33-bis(2-carboxyethyl)-9-(carboxymethyl)-3-(hydroxymethyl)-6-methyl-2,5,8,11,16,23,29,32,35-nonaoxo-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-12-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[(2S)-2-[[2-[[(3S,6S,9S,12R,27R,30S,33S)-27-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-30,33-bis(2-carboxyethyl)-9-(carboxymethyl)-3-(hydroxymethyl)-6-methyl-2,5,8,11,16,23,29,32,35-nonaoxo-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-12-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[(2S)-2-[[2-[[(3S,6S,9S,12R,27R,30S,33S)-27-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-30,33-bis(2-carboxyethyl)-9-(carboxymethyl)-3-(hydroxymethyl)-6-methyl-2,5,8,11,16,23,29,32,35-nonaoxo-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-12-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCCC2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of (4S)-5-[[(2S)-1-[(2S)-2-[[2-[[(3S,6S,9S,12R,27R,30S,33S)-27-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-30,33-bis(2-carboxyethyl)-9-(carboxymethyl)-3-(hydroxymethyl)-6-methyl-2,5,8,11,16,23,29,32,35-nonaoxo-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-12-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is JJUVINZJWYAOGR-WZACFIHESA-N. The full InChI is InChI=1S/C189H280N56O55S2/c1-93(2)71-123(167(282)219-115(31-20-66-209-188(199)200)161(276)236-130(79-105-85-203-92-213-105)172(287)234-128(77-103-42-50-109(251)51-43-103)169(284)229-124(72-94(3)4)168(283)237-132(81-143(193)254)174(289)235-129(78-104-84-211-111-26-12-11-25-110(104)111)171(286)231-125(73-95(5)6)176(291)242-152(99(10)247)182(297)225-116(32-21-67-210-189(201)202)158(273)221-117(52-56-141(191)252)162(277)218-113(29-18-64-207-186(195)196)159(274)227-122(153(194)268)74-100-36-44-106(248)45-37-100)230-175(290)134(83-151(266)267)228-154(269)96(7)214-165(280)126(75-101-38-46-107(249)47-39-101)233-170(285)127(76-102-40-48-108(250)49-41-102)232-160(275)114(30-19-65-208-187(197)198)220-173(288)131(80-142(192)253)238-178(293)137-89-302-91-146(257)206-62-16-15-61-205-145(256)90-301-88-136(177(292)239-133(82-150(264)265)166(281)215-97(8)155(270)240-135(87-246)185(300)245-70-24-35-140(245)181(296)224-120(55-59-149(262)263)163(278)222-119(164(279)241-137)54-58-148(260)261)217-144(255)86-212-179(294)138-33-22-68-243(138)183(298)98(9)216-157(272)118(53-57-147(258)259)223-180(295)139-34-23-69-244(139)184(299)121(27-13-14-60-190)226-156(271)112-28-17-63-204-112/h11-12,25-26,36-51,84-85,92-99,112-140,152,204,211,246-251H,13-24,27-35,52-83,86-91,190H2,1-10H3,(H2,191,252)(H2,192,253)(H2,193,254)(H2,194,268)(H,203,213)(H,205,256)(H,206,257)(H,212,294)(H,214,280)(H,215,281)(H,216,272)(H,217,255)(H,218,277)(H,219,282)(H,220,288)(H,221,273)(H,222,278)(H,223,295)(H,224,296)(H,225,297)(H,226,271)(H,227,274)(H,228,269)(H,229,284)(H,230,290)(H,231,286)(H,232,275)(H,233,285)(H,234,287)(H,235,289)(H,236,276)(H,237,283)(H,238,293)(H,239,292)(H,240,270)(H,241,279)(H,242,291)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H4,195,196,207)(H4,197,198,208)(H4,199,200,209)(H4,201,202,210)/t96-,97-,98-,99+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140?,152-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[(2S)-2-[[2-[[(3S,6S,9S,12R,27R,30S,33S)-27-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-30,33-bis(2-carboxyethyl)-9-(carboxymethyl)-3-(hydroxymethyl)-6-methyl-2,5,8,11,16,23,29,32,35-nonaoxo-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-12-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[(2S)-2-[[2-[[(3S,6S,9S,12R,27R,30S,33S)-27-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-30,33-bis(2-carboxyethyl)-9-(carboxymethyl)-3-(hydroxymethyl)-6-methyl-2,5,8,11,16,23,29,32,35-nonaoxo-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-12-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 4280.79 g/mol, XLogP of -17.34, 111 rotatable bonds, 63 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[(2S)-2-[[2-[[(3S,6S,9S,12R,27R,30S,33S)-27-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-30,33-bis(2-carboxyethyl)-9-(carboxymethyl)-3-(hydroxymethyl)-6-methyl-2,5,8,11,16,23,29,32,35-nonaoxo-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-12-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 162648215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).