N-[1-[[1-[2-[[1-[[4-amino-1-[[1-[[2-[[1-[[6-amino-1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide

C162H269N51O48S3 — CID 172898577

About N-[1-[[1-[2-[[1-[[4-amino-1-[[1-[[2-[[1-[[6-amino-1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide

N-[1-[[1-[2-[[1-[[4-amino-1-[[1-[[2-[[1-[[6-amino-1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide (PubChem CID 172898577) has the molecular formula C162H269N51O48S3 and a molecular weight of 3795.44 g/mol. Its IUPAC name is N-[1-[[1-[2-[[1-[[4-amino-1-[[1-[[2-[[1-[[6-amino-1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: N-[1-[[1-[2-[[1-[[4-amino-1-[[1-[[2-[[1-[[6-amino-1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide
• PubChem CID: 172898577
• Molecular Formula: C162H269N51O48S3
• Molecular Weight: 3795.44 g/mol
• Exact Mass: 3792.93
• IUPAC Name: N-[1-[[1-[2-[[1-[[4-amino-1-[[1-[[2-[[1-[[6-amino-1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide
• SMILES: [H]/N=C(\N)NCCCC(NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C(NC(=O)C(CS)NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CS)NC(=O)C(C)N)C(C)O)C(C)O)C(C)C)C(C)O)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(CCSC)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NCC(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(N)=O)C(C)C)C(C)O)C(C)C)C(C)C
• InChI: InChI=1S/C162H269N51O48S3/c1-74(2)53-98(186-118(227)65-178-130(231)82(16)182-139(240)99(54-75(3)4)193-135(236)94(43-34-49-175-161(170)171)188-142(243)102(58-91-62-174-73-181-91)198-158(259)127(88(22)221)212-155(256)122(79(11)12)207-151(252)111(72-263)204-159(260)125(86(20)219)209-132(233)84(18)184-156(257)124(85(19)218)210-146(247)104(60-114(167)223)197-150(251)110(71-262)203-129(230)81(15)165)140(241)194-100(55-76(5)6)141(242)202-108(69-216)148(249)190-95(44-35-50-176-162(172)173)137(238)200-106(67-214)133(234)179-63-116(225)177-64-117(226)185-96(46-52-264-23)138(239)206-121(78(9)10)154(255)191-93(42-31-33-48-164)136(237)201-109(70-217)149(250)196-103(59-113(166)222)143(244)195-101(57-90-39-28-25-29-40-90)144(245)208-123(80(13)14)160(261)213-51-36-45-112(213)152(253)211-126(87(21)220)157(258)199-105(61-115(168)224)145(246)205-120(77(7)8)153(254)180-66-119(228)187-107(68-215)147(248)189-92(41-30-32-47-163)134(235)183-83(17)131(232)192-97(128(169)229)56-89-37-26-24-27-38-89/h24-29,37-40,62,73-88,92-112,120-127,214-221,262-263H,30-36,41-61,63-72,163-165H2,1-23H3,(H2,166,222)(H2,167,223)(H2,168,224)(H2,169,229)(H,174,181)(H,177,225)(H,178,231)(H,179,234)(H,180,254)(H,182,240)(H,183,235)(H,184,257)(H,185,226)(H,186,227)(H,187,228)(H,188,243)(H,189,248)(H,190,249)(H,191,255)(H,192,232)(H,193,236)(H,194,241)(H,195,244)(H,196,250)(H,197,251)(H,198,259)(H,199,258)(H,200,238)(H,201,237)(H,202,242)(H,203,230)(H,204,260)(H,205,246)(H,206,239)(H,207,252)(H,208,245)(H,209,233)(H,210,247)(H,211,253)(H,212,256)(H4,170,171,175)(H4,172,173,176)
• InChIKey: TXKXUYBRZJPFDF-UHFFFAOYSA-N
• XLogP: -22.91
• TPSA: 1603.55 Ų
• H-Bond Donors: 59
• H-Bond Acceptors: 57
• Rotatable Bonds: 123
• Heavy Atoms: 264
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3795.44
LogP ≤ 5	-22.91
H-Bond Donors ≤ 5	59
H-Bond Acceptors ≤ 10	57

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[2-[[1-[[4-amino-1-[[1-[[2-[[1-[[6-amino-1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide?

The IUPAC name of N-[1-[[1-[2-[[1-[[4-amino-1-[[1-[[2-[[1-[[6-amino-1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide (CID 172898577) is N-[1-[[1-[2-[[1-[[4-amino-1-[[1-[[2-[[1-[[6-amino-1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide.

What is the SMILES notation for N-[1-[[1-[2-[[1-[[4-amino-1-[[1-[[2-[[1-[[6-amino-1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide?

The canonical SMILES for N-[1-[[1-[2-[[1-[[4-amino-1-[[1-[[2-[[1-[[6-amino-1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide is [H]/N=C(\N)NCCCC(NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C(NC(=O)C(CS)NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CS)NC(=O)C(C)N)C(C)O)C(C)O)C(C)C)C(C)O)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(CCSC)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NCC(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(N)=O)C(C)C)C(C)O)C(C)C)C(C)C.

What is the InChIKey of N-[1-[[1-[2-[[1-[[4-amino-1-[[1-[[2-[[1-[[6-amino-1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide?

The InChIKey is TXKXUYBRZJPFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C162H269N51O48S3/c1-74(2)53-98(186-118(227)65-178-130(231)82(16)182-139(240)99(54-75(3)4)193-135(236)94(43-34-49-175-161(170)171)188-142(243)102(58-91-62-174-73-181-91)198-158(259)127(88(22)221)212-155(256)122(79(11)12)207-151(252)111(72-263)204-159(260)125(86(20)219)209-132(233)84(18)184-156(257)124(85(19)218)210-146(247)104(60-114(167)223)197-150(251)110(71-262)203-129(230)81(15)165)140(241)194-100(55-76(5)6)141(242)202-108(69-216)148(249)190-95(44-35-50-176-162(172)173)137(238)200-106(67-214)133(234)179-63-116(225)177-64-117(226)185-96(46-52-264-23)138(239)206-121(78(9)10)154(255)191-93(42-31-33-48-164)136(237)201-109(70-217)149(250)196-103(59-113(166)222)143(244)195-101(57-90-39-28-25-29-40-90)144(245)208-123(80(13)14)160(261)213-51-36-45-112(213)152(253)211-126(87(21)220)157(258)199-105(61-115(168)224)145(246)205-120(77(7)8)153(254)180-66-119(228)187-107(68-215)147(248)189-92(41-30-32-47-163)134(235)183-83(17)131(232)192-97(128(169)229)56-89-37-26-24-27-38-89/h24-29,37-40,62,73-88,92-112,120-127,214-221,262-263H,30-36,41-61,63-72,163-165H2,1-23H3,(H2,166,222)(H2,167,223)(H2,168,224)(H2,169,229)(H,174,181)(H,177,225)(H,178,231)(H,179,234)(H,180,254)(H,182,240)(H,183,235)(H,184,257)(H,185,226)(H,186,227)(H,187,228)(H,188,243)(H,189,248)(H,190,249)(H,191,255)(H,192,232)(H,193,236)(H,194,241)(H,195,244)(H,196,250)(H,197,251)(H,198,259)(H,199,258)(H,200,238)(H,201,237)(H,202,242)(H,203,230)(H,204,260)(H,205,246)(H,206,239)(H,207,252)(H,208,245)(H,209,233)(H,210,247)(H,211,253)(H,212,256)(H4,170,171,175)(H4,172,173,176).

What are the key properties of N-[1-[[1-[2-[[1-[[4-amino-1-[[1-[[2-[[1-[[6-amino-1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide?

N-[1-[[1-[2-[[1-[[4-amino-1-[[1-[[2-[[1-[[6-amino-1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide has a molecular weight of 3795.44 g/mol, XLogP of -22.91, 123 rotatable bonds, 59 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[2-[[1-[[4-amino-1-[[1-[[2-[[1-[[6-amino-1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide is sourced from PubChem (CID 172898577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).