Question 1

What is the IUPAC name of (4S)-5-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[N-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-2-[N-[(1S)-4-carbamimidamido-1-carboxybutyl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-5-hydroxy-5-imino-1-oxopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxypropan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-4-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-octanoyloxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-hydroxypropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-hydroxypentanoic acid?

Accepted Answer

The IUPAC name of (4S)-5-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[N-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-2-[N-[(1S)-4-carbamimidamido-1-carboxybutyl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-5-hydroxy-5-imino-1-oxopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxypropan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-4-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-octanoyloxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-hydroxypropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-hydroxypentanoic acid (CID 175647762) is (4S)-5-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[N-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-2-[N-[(1S)-4-carbamimidamido-1-carboxybutyl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-5-hydroxy-5-imino-1-oxopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxypropan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-4-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-octanoyloxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-hydroxypropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-hydroxypentanoic acid.

Question 2

What is the SMILES notation for (4S)-5-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[N-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-2-[N-[(1S)-4-carbamimidamido-1-carboxybutyl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-5-hydroxy-5-imino-1-oxopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxypropan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-4-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-octanoyloxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-hydroxypropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-hydroxypentanoic acid?

Accepted Answer

The canonical SMILES for (4S)-5-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[N-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-2-[N-[(1S)-4-carbamimidamido-1-carboxybutyl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-5-hydroxy-5-imino-1-oxopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxypropan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-4-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-octanoyloxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-hydroxypropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-hydroxypentanoic acid is [H]/N=C(\O)CC[C@H](/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](C)/N=C(\O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](CO)/N=C(\O)[C@H](CCC(=O)O)/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](CC/C(O)=N/[H])/N=C(\O)[C@H](C)/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](CC/C(O)=N/[H])/N=C(\O)[C@H](Cc1cnc[nH]1)/N=C(\O)[C@H](CCC(=O)O)/N=C(\O)[C@@H]1CCCN1C(=O)[C@H](CO)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](Cc1ccccc1)/N=C(\O)[C@H](COC(=O)CCCCCCC)/N=C(\O)[C@H](CO)/N=C(\O)CN)C(=O)N1CCC[C@H]1/C(O)=N/[C@@H](CCCN/C(N)=N/[H])C(=O)O.

Question 3

What is the InChIKey of (4S)-5-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[N-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-2-[N-[(1S)-4-carbamimidamido-1-carboxybutyl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-5-hydroxy-5-imino-1-oxopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxypropan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-4-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-octanoyloxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-hydroxypropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-hydroxypentanoic acid?

Accepted Answer

The InChIKey is GKDHXLGLEXRRSB-MVILVGDSSA-N. The full InChI is InChI=1S/C142H237N43O40/c1-8-9-10-11-15-45-114(197)225-76-103(181-130(213)100(73-186)162-111(192)71-148)132(215)177-98(69-82-32-13-12-14-33-82)128(211)176-97(68-79(4)5)127(210)180-102(75-188)138(221)183-64-29-42-105(183)134(217)171-92(50-55-113(195)196)124(207)178-99(70-83-72-156-77-159-83)129(212)170-90(47-52-109(150)190)123(206)165-84(34-16-21-56-143)117(200)160-80(6)115(198)164-89(46-51-108(149)189)122(205)167-88(39-26-61-157-141(152)153)119(202)166-86(36-18-23-58-145)118(201)169-91(49-54-112(193)194)125(208)179-101(74-187)131(214)168-87(37-19-24-59-146)120(203)172-93(38-20-25-60-147)136(219)185-66-31-44-107(185)139(222)184-65-30-41-104(184)133(216)161-81(7)116(199)163-85(35-17-22-57-144)121(204)175-96(67-78(2)3)126(209)173-94(48-53-110(151)191)137(220)182-63-28-43-106(182)135(218)174-95(140(223)224)40-27-62-158-142(154)155/h12-14,32-33,72,77-81,84-107,186-188H,8-11,15-31,34-71,73-76,143-148H2,1-7H3,(H2,149,189)(H2,150,190)(H2,151,191)(H,156,159)(H,160,200)(H,161,216)(H,162,192)(H,163,199)(H,164,198)(H,165,206)(H,166,202)(H,167,205)(H,168,214)(H,169,201)(H,170,212)(H,171,217)(H,172,203)(H,173,209)(H,174,218)(H,175,204)(H,176,211)(H,177,215)(H,178,207)(H,179,208)(H,180,210)(H,181,213)(H,193,194)(H,195,196)(H,223,224)(H4,152,153,157)(H4,154,155,158)/t80-,81-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-/m0/s1.

Question 4

What are the key properties of (4S)-5-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[N-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-2-[N-[(1S)-4-carbamimidamido-1-carboxybutyl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-5-hydroxy-5-imino-1-oxopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxypropan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-4-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-octanoyloxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-hydroxypropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-hydroxypentanoic acid?

Accepted Answer

(4S)-5-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[N-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-2-[N-[(1S)-4-carbamimidamido-1-carboxybutyl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-5-hydroxy-5-imino-1-oxopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxypropan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-4-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-octanoyloxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-hydroxypropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-hydroxypentanoic acid has a molecular weight of 3186.72 g/mol, XLogP of 8.21, 111 rotatable bonds, 47 hydrogen bond donors, and 46 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (4S)-5-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[N-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-2-[N-[(1S)-4-carbamimidamido-1-carboxybutyl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-5-hydroxy-5-imino-1-oxopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxypropan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-4-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-octanoyloxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-hydroxypropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-hydroxypentanoic acid is sourced from PubChem (CID 175647762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	3186.72
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	47
H-Bond Acceptors ≤ 10	46

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	(4S)-5-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[N-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-2-[N-[(1S)-4-carbamimidamido-1-carboxybutyl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-5-hydroxy-5-imino-1-oxopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxypropan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-4-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-octanoyloxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-hydroxypropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-hydroxypentanoic acid
PubChem CID	175647762
Molecular Formula	C142H237N43O40
Molecular Weight	3186.72 g/mol
Exact Mass	3184.78
IUPAC Name	(4S)-5-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[N-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-2-[N-[(1S)-4-carbamimidamido-1-carboxybutyl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-5-hydroxy-5-imino-1-oxopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxypropan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-4-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-octanoyloxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-hydroxypropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-hydroxypentanoic acid
SMILES	[H]/N=C(\O)CC[C@H](/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](C)/N=C(\O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](CO)/N=C(\O)[C@H](CCC(=O)O)/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](CC/C(O)=N/[H])/N=C(\O)[C@H](C)/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](CC/C(O)=N/[H])/N=C(\O)[C@H](Cc1cnc[nH]1)/N=C(\O)[C@H](CCC(=O)O)/N=C(\O)[C@@H]1CCCN1C(=O)[C@H](CO)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](Cc1ccccc1)/N=C(\O)[C@H](COC(=O)CCCCCCC)/N=C(\O)[C@H](CO)/N=C(\O)CN)C(=O)N1CCC[C@H]1/C(O)=N/[C@@H](CCCN/C(N)=N/[H])C(=O)O
InChI	InChI=1S/C142H237N43O40/c1-8-9-10-11-15-45-114(197)225-76-103(181-130(213)100(73-186)162-111(192)71-148)132(215)177-98(69-82-32-13-12-14-33-82)128(211)176-97(68-79(4)5)127(210)180-102(75-188)138(221)183-64-29-42-105(183)134(217)171-92(50-55-113(195)196)124(207)178-99(70-83-72-156-77-159-83)129(212)170-90(47-52-109(150)190)123(206)165-84(34-16-21-56-143)117(200)160-80(6)115(198)164-89(46-51-108(149)189)122(205)167-88(39-26-61-157-141(152)153)119(202)166-86(36-18-23-58-145)118(201)169-91(49-54-112(193)194)125(208)179-101(74-187)131(214)168-87(37-19-24-59-146)120(203)172-93(38-20-25-60-147)136(219)185-66-31-44-107(185)139(222)184-65-30-41-104(184)133(216)161-81(7)116(199)163-85(35-17-22-57-144)121(204)175-96(67-78(2)3)126(209)173-94(48-53-110(151)191)137(220)182-63-28-43-106(182)135(218)174-95(140(223)224)40-27-62-158-142(154)155/h12-14,32-33,72,77-81,84-107,186-188H,8-11,15-31,34-71,73-76,143-148H2,1-7H3,(H2,149,189)(H2,150,190)(H2,151,191)(H,156,159)(H,160,200)(H,161,216)(H,162,192)(H,163,199)(H,164,198)(H,165,206)(H,166,202)(H,167,205)(H,168,214)(H,169,201)(H,170,212)(H,171,217)(H,172,203)(H,173,209)(H,174,218)(H,175,204)(H,176,211)(H,177,215)(H,178,207)(H,179,208)(H,180,210)(H,181,213)(H,193,194)(H,195,196)(H,223,224)(H4,152,153,157)(H4,154,155,158)/t80-,81-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-/m0/s1
InChIKey	GKDHXLGLEXRRSB-MVILVGDSSA-N
XLogP	8.21
TPSA	1437.95 Å²
H-Bond Donors	47
H-Bond Acceptors	46
Rotatable Bonds	111
Heavy Atoms	225
Complexity	—