Question 1

What is the IUPAC name of 2-[(3S,6S,12S,16E,21S)-12-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-carbamimidamidohexanoyl]amino]-6-carbamimidamidohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetic acid?

Accepted Answer

The IUPAC name of 2-[(3S,6S,12S,16E,21S)-12-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-carbamimidamidohexanoyl]amino]-6-carbamimidamidohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetic acid (CID 172894448) is 2-[(3S,6S,12S,16E,21S)-12-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-carbamimidamidohexanoyl]amino]-6-carbamimidamidohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetic acid.

Question 2

What is the SMILES notation for 2-[(3S,6S,12S,16E,21S)-12-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-carbamimidamidohexanoyl]amino]-6-carbamimidamidohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetic acid?

Accepted Answer

The canonical SMILES for 2-[(3S,6S,12S,16E,21S)-12-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-carbamimidamidohexanoyl]amino]-6-carbamimidamidohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetic acid is [H]/N=C(\N)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCCCN/C(N)=N/[H])NC(=O)[C@H](CCCCN/C(N)=N/[H])NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(=O)[C@H](CCCCN/C(N)=N/[H])NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN/C(N)=N/[H])NC(=O)[C@H](CCCCN/C(N)=N/[H])NC(=O)COCCOCCNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)C(C)C)C(=O)NC([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(C)C)C(C)C)C(N)=O.

Question 3

What is the InChIKey of 2-[(3S,6S,12S,16E,21S)-12-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-carbamimidamidohexanoyl]amino]-6-carbamimidamidohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetic acid?

Accepted Answer

The InChIKey is NQDXIROEXUQMGO-LMRVDCOJSA-N. The full InChI is InChI=1S/C161H275N55O29/c1-13-97(10)128-149(240)206-117(83-93(2)3)140(231)205-120(87-124(218)219)144(235)215-160(11,151(242)209-119(86-100-90-181-92-193-100)142(233)212-126(95(6)7)147(238)204-112(58-29-41-73-187-156(173)174)135(226)201-114(59-30-42-74-188-157(175)176)139(230)211-127(96(8)9)148(239)207-118(84-98-88-191-103-49-20-18-47-101(98)103)141(232)195-105(129(166)220)51-26-38-70-184-153(167)168)64-32-16-14-15-17-33-65-161(12,152(243)213-128)214-143(234)116(60-31-43-75-189-158(177)178)203-145(236)122-63-46-79-216(122)150(241)121(85-99-89-192-104-50-21-19-48-102(99)104)208-137(228)111(57-28-40-72-186-155(171)172)197-131(222)107(56-27-39-71-185-154(169)170)194-123(217)91-245-82-81-244-80-78-183-146(237)125(94(4)5)210-138(229)113(55-25-37-69-165)200-136(227)115(62-45-77-190-159(179)180)202-134(225)110(54-24-36-68-164)199-133(224)109(53-23-35-67-163)198-132(223)108(52-22-34-66-162)196-130(221)106-61-44-76-182-106/h14-15,18-21,47-50,88-90,92-97,105-122,125-128,182,191-192H,13,16-17,22-46,51-87,91,162-165H2,1-12H3,(H2,166,220)(H,181,193)(H,183,237)(H,194,217)(H,195,232)(H,196,221)(H,197,222)(H,198,223)(H,199,224)(H,200,227)(H,201,226)(H,202,225)(H,203,236)(H,204,238)(H,205,231)(H,206,240)(H,207,239)(H,208,228)(H,209,242)(H,210,229)(H,211,230)(H,212,233)(H,213,243)(H,214,234)(H,215,235)(H,218,219)(H4,167,168,184)(H4,169,170,185)(H4,171,172,186)(H4,173,174,187)(H4,175,176,188)(H4,177,178,189)(H4,179,180,190)/b15-14+/t97-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,125-,126-,127-,128?,160-,161-/m0/s1.

Question 4

What are the key properties of 2-[(3S,6S,12S,16E,21S)-12-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-carbamimidamidohexanoyl]amino]-6-carbamimidamidohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetic acid?

Accepted Answer

2-[(3S,6S,12S,16E,21S)-12-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-carbamimidamidohexanoyl]amino]-6-carbamimidamidohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetic acid has a molecular weight of 3445.33 g/mol, XLogP of -5.63, 111 rotatable bonds, 54 hydrogen bond donors, and 41 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-[(3S,6S,12S,16E,21S)-12-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-carbamimidamidohexanoyl]amino]-6-carbamimidamidohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetic acid is sourced from PubChem (CID 172894448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	3445.33
LogP ≤ 5	-5.63
H-Bond Donors ≤ 5	54
H-Bond Acceptors ≤ 10	41

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	2-[(3S,6S,12S,16E,21S)-12-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-carbamimidamidohexanoyl]amino]-6-carbamimidamidohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetic acid
PubChem CID	172894448
Molecular Formula	C161H275N55O29
Molecular Weight	3445.33 g/mol
Exact Mass	3443.17
IUPAC Name	2-[(3S,6S,12S,16E,21S)-12-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-carbamimidamidohexanoyl]amino]-6-carbamimidamidohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetic acid
SMILES	[H]/N=C(\N)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCCCN/C(N)=N/[H])NC(=O)[C@H](CCCCN/C(N)=N/[H])NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(=O)[C@H](CCCCN/C(N)=N/[H])NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN/C(N)=N/[H])NC(=O)[C@H](CCCCN/C(N)=N/[H])NC(=O)COCCOCCNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)C(C)C)C(=O)NC([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(C)C)C(C)C)C(N)=O
InChI	InChI=1S/C161H275N55O29/c1-13-97(10)128-149(240)206-117(83-93(2)3)140(231)205-120(87-124(218)219)144(235)215-160(11,151(242)209-119(86-100-90-181-92-193-100)142(233)212-126(95(6)7)147(238)204-112(58-29-41-73-187-156(173)174)135(226)201-114(59-30-42-74-188-157(175)176)139(230)211-127(96(8)9)148(239)207-118(84-98-88-191-103-49-20-18-47-101(98)103)141(232)195-105(129(166)220)51-26-38-70-184-153(167)168)64-32-16-14-15-17-33-65-161(12,152(243)213-128)214-143(234)116(60-31-43-75-189-158(177)178)203-145(236)122-63-46-79-216(122)150(241)121(85-99-89-192-104-50-21-19-48-102(99)104)208-137(228)111(57-28-40-72-186-155(171)172)197-131(222)107(56-27-39-71-185-154(169)170)194-123(217)91-245-82-81-244-80-78-183-146(237)125(94(4)5)210-138(229)113(55-25-37-69-165)200-136(227)115(62-45-77-190-159(179)180)202-134(225)110(54-24-36-68-164)199-133(224)109(53-23-35-67-163)198-132(223)108(52-22-34-66-162)196-130(221)106-61-44-76-182-106/h14-15,18-21,47-50,88-90,92-97,105-122,125-128,182,191-192H,13,16-17,22-46,51-87,91,162-165H2,1-12H3,(H2,166,220)(H,181,193)(H,183,237)(H,194,217)(H,195,232)(H,196,221)(H,197,222)(H,198,223)(H,199,224)(H,200,227)(H,201,226)(H,202,225)(H,203,236)(H,204,238)(H,205,231)(H,206,240)(H,207,239)(H,208,228)(H,209,242)(H,210,229)(H,211,230)(H,212,233)(H,213,243)(H,214,234)(H,215,235)(H,218,219)(H4,167,168,184)(H4,169,170,185)(H4,171,172,186)(H4,173,174,187)(H4,175,176,188)(H4,177,178,189)(H4,179,180,190)/b15-14+/t97-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,125-,126-,127-,128?,160-,161-/m0/s1
InChIKey	NQDXIROEXUQMGO-LMRVDCOJSA-N
XLogP	-5.63
TPSA	1398.13 Å²
H-Bond Donors	54
H-Bond Acceptors	41
Rotatable Bonds	111
Heavy Atoms	245
Complexity	—