Question 1

What is the IUPAC name of (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-hydrazinylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

Accepted Answer

The IUPAC name of (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-hydrazinylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (CID 127031127) is (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-hydrazinylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

Question 2

What is the SMILES notation for (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-hydrazinylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

Accepted Answer

The canonical SMILES for (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-hydrazinylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](N)CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NCCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(N)=O.

Question 3

What is the InChIKey of (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-hydrazinylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

Accepted Answer

The InChIKey is ASFVNLYGFOWACA-RNTCHEBMSA-N. The full InChI is InChI=1S/C149H267N69O37/c1-75(2)67-95(207-123(240)91(39-21-63-192-178)203-130(247)101(73-220)212-124(241)90(37-19-61-190-148(174)175)196-114(231)81-28-10-51-179-81)128(245)215-110(76(3)4)135(252)204-92(38-20-62-191-149(176)177)122(239)205-93(26-5-7-49-150)136(253)217-65-23-42-105(217)134(251)214-102(74-221)131(248)211-99(71-109(226)227)138(255)218-66-24-41-104(218)133(250)209-97(69-107(153)224)126(243)202-89(36-18-60-189-147(172)173)121(238)206-94(137(254)216-64-22-40-103(216)132(249)210-98(70-108(154)225)127(244)208-96(68-77-43-45-78(222)46-44-77)125(242)213-100(72-219)129(246)193-80(111(155)228)47-48-106(152)223)27-6-8-50-180-113(230)82(29-11-53-182-140(158)159)195-116(233)84(31-13-55-184-142(162)163)198-118(235)86(33-15-57-186-144(166)167)200-120(237)88(35-17-59-188-146(170)171)201-119(236)87(34-16-58-187-145(168)169)199-117(234)85(32-14-56-185-143(164)165)197-115(232)83(30-12-54-183-141(160)161)194-112(229)79(151)25-9-52-181-139(156)157/h43-46,75-76,79-105,110,179,192,219-222H,5-42,47-74,150-151,178H2,1-4H3,(H2,152,223)(H2,153,224)(H2,154,225)(H2,155,228)(H,180,230)(H,193,246)(H,194,229)(H,195,233)(H,196,231)(H,197,232)(H,198,235)(H,199,234)(H,200,237)(H,201,236)(H,202,243)(H,203,247)(H,204,252)(H,205,239)(H,206,238)(H,207,240)(H,208,244)(H,209,250)(H,210,249)(H,211,248)(H,212,241)(H,213,242)(H,214,251)(H,215,245)(H,226,227)(H4,156,157,181)(H4,158,159,182)(H4,160,161,183)(H4,162,163,184)(H4,164,165,185)(H4,166,167,186)(H4,168,169,187)(H4,170,171,188)(H4,172,173,189)(H4,174,175,190)(H4,176,177,191)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,110-/m0/s1.

Question 4

What are the key properties of (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-hydrazinylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

Accepted Answer

(3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-hydrazinylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 3617.22 g/mol, XLogP of -25.65, 125 rotatable bonds, 71 hydrogen bond donors, and 52 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-hydrazinylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 127031127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	3617.22
LogP ≤ 5	-25.65
H-Bond Donors ≤ 5	71
H-Bond Acceptors ≤ 10	52

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	(3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-hydrazinylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
PubChem CID	127031127
Molecular Formula	C149H267N69O37
Molecular Weight	3617.22 g/mol
Exact Mass	3615.11
IUPAC Name	(3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-hydrazinylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
SMILES	[H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](N)CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NCCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChI	InChI=1S/C149H267N69O37/c1-75(2)67-95(207-123(240)91(39-21-63-192-178)203-130(247)101(73-220)212-124(241)90(37-19-61-190-148(174)175)196-114(231)81-28-10-51-179-81)128(245)215-110(76(3)4)135(252)204-92(38-20-62-191-149(176)177)122(239)205-93(26-5-7-49-150)136(253)217-65-23-42-105(217)134(251)214-102(74-221)131(248)211-99(71-109(226)227)138(255)218-66-24-41-104(218)133(250)209-97(69-107(153)224)126(243)202-89(36-18-60-189-147(172)173)121(238)206-94(137(254)216-64-22-40-103(216)132(249)210-98(70-108(154)225)127(244)208-96(68-77-43-45-78(222)46-44-77)125(242)213-100(72-219)129(246)193-80(111(155)228)47-48-106(152)223)27-6-8-50-180-113(230)82(29-11-53-182-140(158)159)195-116(233)84(31-13-55-184-142(162)163)198-118(235)86(33-15-57-186-144(166)167)200-120(237)88(35-17-59-188-146(170)171)201-119(236)87(34-16-58-187-145(168)169)199-117(234)85(32-14-56-185-143(164)165)197-115(232)83(30-12-54-183-141(160)161)194-112(229)79(151)25-9-52-181-139(156)157/h43-46,75-76,79-105,110,179,192,219-222H,5-42,47-74,150-151,178H2,1-4H3,(H2,152,223)(H2,153,224)(H2,154,225)(H2,155,228)(H,180,230)(H,193,246)(H,194,229)(H,195,233)(H,196,231)(H,197,232)(H,198,235)(H,199,234)(H,200,237)(H,201,236)(H,202,243)(H,203,247)(H,204,252)(H,205,239)(H,206,238)(H,207,240)(H,208,244)(H,209,250)(H,210,249)(H,211,248)(H,212,241)(H,213,242)(H,214,251)(H,215,245)(H,226,227)(H4,156,157,181)(H4,158,159,182)(H4,160,161,183)(H4,162,163,184)(H4,164,165,185)(H4,166,167,186)(H4,168,169,187)(H4,170,171,188)(H4,172,173,189)(H4,174,175,190)(H4,176,177,191)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,110-/m0/s1
InChIKey	ASFVNLYGFOWACA-RNTCHEBMSA-N
XLogP	-25.65
TPSA	1832.93 Å²
H-Bond Donors	71
H-Bond Acceptors	52
Rotatable Bonds	125
Heavy Atoms	255
Complexity	—