(1S)-2-[(3S)-2-[(2S)-6-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2S)-2-[[(2R)-6-amino-2-[[(1S)-2-[(3S)-2-[(2S)-5-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2R)-2-[[2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(3S)-3-[(1S)-1-[[(2R)-1-[[(2S)-6-amino-1-[(3S)-3-[(1S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide

C225H300N40O29 — CID 73353208

About (1S)-2-[(3S)-2-[(2S)-6-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2S)-2-[[(2R)-6-amino-2-[[(1S)-2-[(3S)-2-[(2S)-5-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2R)-2-[[2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(3S)-3-[(1S)-1-[[(2R)-1-[[(2S)-6-amino-1-[(3S)-3-[(1S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide

(1S)-2-[(3S)-2-[(2S)-6-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2S)-2-[[(2R)-6-amino-2-[[(1S)-2-[(3S)-2-[(2S)-5-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2R)-2-[[2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(3S)-3-[(1S)-1-[[(2R)-1-[[(2S)-6-amino-1-[(3S)-3-[(1S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide (PubChem CID 73353208) has the molecular formula C225H300N40O29 and a molecular weight of 4029.13 g/mol. Its IUPAC name is (1S)-2-[(3S)-2-[(2S)-6-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2S)-2-[[(2R)-6-amino-2-[[(1S)-2-[(3S)-2-[(2S)-5-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2R)-2-[[2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(3S)-3-[(1S)-1-[[(2R)-1-[[(2S)-6-amino-1-[(3S)-3-[(1S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-2-[(3S)-2-[(2S)-6-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2S)-2-[[(2R)-6-amino-2-[[(1S)-2-[(3S)-2-[(2S)-5-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2R)-2-[[2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(3S)-3-[(1S)-1-[[(2R)-1-[[(2S)-6-amino-1-[(3S)-3-[(1S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
• PubChem CID: 73353208
• Molecular Formula: C225H300N40O29
• Molecular Weight: 4029.13 g/mol
• Exact Mass: 4026.32
• IUPAC Name: (1S)-2-[(3S)-2-[(2S)-6-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2S)-2-[[(2R)-6-amino-2-[[(1S)-2-[(3S)-2-[(2S)-5-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2R)-2-[[2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(3S)-3-[(1S)-1-[[(2R)-1-[[(2S)-6-amino-1-[(3S)-3-[(1S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CN)C(N)=O
• InChI: InChI=1S/C225H300N40O29/c1-138(2)111-181(240-191(267)125-238-199(269)170(95-45-51-103-226)239-190(266)124-233)216(286)257-129-154-80-30-24-74-148(154)121-187(257)222(292)263-135-160-86-36-42-92-166(160)195(263)212(282)251-180(115-142-65-15-6-16-66-142)206(276)247-176(101-57-109-232)215(285)256-128-153-79-29-23-73-147(153)120-186(256)220(290)261-133-158-84-34-40-90-164(158)193(261)208(278)244-173(98-48-54-106-229)202(272)253-183(117-144-69-19-8-20-70-144)218(288)259-131-156-82-32-26-76-150(156)123-189(259)223(293)264-136-161-87-37-43-93-167(161)196(264)210(280)249-178(113-140-61-11-4-12-62-140)204(274)245-174(99-49-55-107-230)213(283)254-126-151-77-27-21-71-145(151)118-184(254)219(289)260-132-157-83-33-39-89-163(157)192(260)207(277)243-172(97-47-53-105-228)201(271)252-182(116-143-67-17-7-18-68-143)217(287)258-130-155-81-31-25-75-149(155)122-188(258)224(294)265-137-162-88-38-44-94-168(162)197(265)211(281)250-179(114-141-63-13-5-14-64-141)205(275)246-175(100-50-56-108-231)214(284)255-127-152-78-28-22-72-146(152)119-185(255)221(291)262-134-159-85-35-41-91-165(159)194(262)209(279)248-177(112-139-59-9-3-10-60-139)203(273)242-171(96-46-52-104-227)200(270)241-169(198(234)268)102-58-110-237-225(235)236/h3-32,59-82,138,157-189,192-197H,33-58,83-137,226-233H2,1-2H3,(H2,234,268)(H,238,269)(H,239,266)(H,240,267)(H,241,270)(H,242,273)(H,243,277)(H,244,278)(H,245,274)(H,246,275)(H,247,276)(H,248,279)(H,249,280)(H,250,281)(H,251,282)(H,252,271)(H,253,272)(H4,235,236,237)/t157?,158?,159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,169-,170-,171-,172-,173+,174-,175-,176-,177-,178-,179+,180-,181+,182-,183-,184-,185-,186-,187-,188-,189-,192-,193-,194-,195-,196-,197-/m0/s1
• InChIKey: JBNSDAGCYWWKOZ-NDKCQBOPSA-N
• XLogP: 9.92
• TPSA: 1022.47 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 38
• Rotatable Bonds: 90
• Heavy Atoms: 294
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4029.13
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(3S)-2-[(2S)-6-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2S)-2-[[(2R)-6-amino-2-[[(1S)-2-[(3S)-2-[(2S)-5-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2R)-2-[[2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(3S)-3-[(1S)-1-[[(2R)-1-[[(2S)-6-amino-1-[(3S)-3-[(1S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?

The IUPAC name of (1S)-2-[(3S)-2-[(2S)-6-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2S)-2-[[(2R)-6-amino-2-[[(1S)-2-[(3S)-2-[(2S)-5-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2R)-2-[[2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(3S)-3-[(1S)-1-[[(2R)-1-[[(2S)-6-amino-1-[(3S)-3-[(1S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide (CID 73353208) is (1S)-2-[(3S)-2-[(2S)-6-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2S)-2-[[(2R)-6-amino-2-[[(1S)-2-[(3S)-2-[(2S)-5-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2R)-2-[[2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(3S)-3-[(1S)-1-[[(2R)-1-[[(2S)-6-amino-1-[(3S)-3-[(1S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide.

What is the SMILES notation for (1S)-2-[(3S)-2-[(2S)-6-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2S)-2-[[(2R)-6-amino-2-[[(1S)-2-[(3S)-2-[(2S)-5-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2R)-2-[[2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(3S)-3-[(1S)-1-[[(2R)-1-[[(2S)-6-amino-1-[(3S)-3-[(1S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?

The canonical SMILES for (1S)-2-[(3S)-2-[(2S)-6-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2S)-2-[[(2R)-6-amino-2-[[(1S)-2-[(3S)-2-[(2S)-5-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2R)-2-[[2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(3S)-3-[(1S)-1-[[(2R)-1-[[(2S)-6-amino-1-[(3S)-3-[(1S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CN)C(N)=O.

What is the InChIKey of (1S)-2-[(3S)-2-[(2S)-6-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2S)-2-[[(2R)-6-amino-2-[[(1S)-2-[(3S)-2-[(2S)-5-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2R)-2-[[2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(3S)-3-[(1S)-1-[[(2R)-1-[[(2S)-6-amino-1-[(3S)-3-[(1S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?

The InChIKey is JBNSDAGCYWWKOZ-NDKCQBOPSA-N. The full InChI is InChI=1S/C225H300N40O29/c1-138(2)111-181(240-191(267)125-238-199(269)170(95-45-51-103-226)239-190(266)124-233)216(286)257-129-154-80-30-24-74-148(154)121-187(257)222(292)263-135-160-86-36-42-92-166(160)195(263)212(282)251-180(115-142-65-15-6-16-66-142)206(276)247-176(101-57-109-232)215(285)256-128-153-79-29-23-73-147(153)120-186(256)220(290)261-133-158-84-34-40-90-164(158)193(261)208(278)244-173(98-48-54-106-229)202(272)253-183(117-144-69-19-8-20-70-144)218(288)259-131-156-82-32-26-76-150(156)123-189(259)223(293)264-136-161-87-37-43-93-167(161)196(264)210(280)249-178(113-140-61-11-4-12-62-140)204(274)245-174(99-49-55-107-230)213(283)254-126-151-77-27-21-71-145(151)118-184(254)219(289)260-132-157-83-33-39-89-163(157)192(260)207(277)243-172(97-47-53-105-228)201(271)252-182(116-143-67-17-7-18-68-143)217(287)258-130-155-81-31-25-75-149(155)122-188(258)224(294)265-137-162-88-38-44-94-168(162)197(265)211(281)250-179(114-141-63-13-5-14-64-141)205(275)246-175(100-50-56-108-231)214(284)255-127-152-78-28-22-72-146(152)119-185(255)221(291)262-134-159-85-35-41-91-165(159)194(262)209(279)248-177(112-139-59-9-3-10-60-139)203(273)242-171(96-46-52-104-227)200(270)241-169(198(234)268)102-58-110-237-225(235)236/h3-32,59-82,138,157-189,192-197H,33-58,83-137,226-233H2,1-2H3,(H2,234,268)(H,238,269)(H,239,266)(H,240,267)(H,241,270)(H,242,273)(H,243,277)(H,244,278)(H,245,274)(H,246,275)(H,247,276)(H,248,279)(H,249,280)(H,250,281)(H,251,282)(H,252,271)(H,253,272)(H4,235,236,237)/t157?,158?,159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,169-,170-,171-,172-,173+,174-,175-,176-,177-,178-,179+,180-,181+,182-,183-,184-,185-,186-,187-,188-,189-,192-,193-,194-,195-,196-,197-/m0/s1.

What are the key properties of (1S)-2-[(3S)-2-[(2S)-6-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2S)-2-[[(2R)-6-amino-2-[[(1S)-2-[(3S)-2-[(2S)-5-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2R)-2-[[2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(3S)-3-[(1S)-1-[[(2R)-1-[[(2S)-6-amino-1-[(3S)-3-[(1S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?

(1S)-2-[(3S)-2-[(2S)-6-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2S)-2-[[(2R)-6-amino-2-[[(1S)-2-[(3S)-2-[(2S)-5-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2R)-2-[[2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(3S)-3-[(1S)-1-[[(2R)-1-[[(2S)-6-amino-1-[(3S)-3-[(1S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide has a molecular weight of 4029.13 g/mol, XLogP of 9.92, 90 rotatable bonds, 28 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[(3S)-2-[(2S)-6-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2S)-2-[[(2R)-6-amino-2-[[(1S)-2-[(3S)-2-[(2S)-5-amino-2-[[(2S)-2-[[(1S)-2-[(3S)-2-[(2R)-2-[[2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(3S)-3-[(1S)-1-[[(2R)-1-[[(2S)-6-amino-1-[(3S)-3-[(1S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide is sourced from PubChem (CID 73353208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).