21-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-13-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-10-benzyl-7,24,39-tris(3-carbamimidamidopropyl)-27,33,42-tris[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: 21-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-13-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-10-benzyl-7,24,39-tris(3-carbamimidamidopropyl)-27,33,42-tris[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 21-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-13-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-10-benzyl-7,24,39-tris(3-carbamimidamidopropyl)-27,33,42-tris[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide

21-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-13-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-10-benzyl-7,24,39-tris(3-carbamimidamidopropyl)-27,33,42-tris[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide (PubChem CID 162800908) has the molecular formula C108H161N39O21S4 and a molecular weight of 2470.00 g/mol. Its IUPAC name is 21-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-13-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-10-benzyl-7,24,39-tris(3-carbamimidamidopropyl)-27,33,42-tris[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide.

Molecular Properties

Compound Name	21-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-13-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-10-benzyl-7,24,39-tris(3-carbamimidamidopropyl)-27,33,42-tris[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide
PubChem CID	162800908
Molecular Formula	C108H161N39O21S4
Molecular Weight	2470.00 g/mol
Exact Mass	2468.16
IUPAC Name	21-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-13-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-10-benzyl-7,24,39-tris(3-carbamimidamidopropyl)-27,33,42-tris[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide
SMILES	[H]/N=C(\N)NCCCC(N)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC1CSSCC(C(=O)NC(CCCN/C(N)=N/[H])C(N)=O)NC(=O)C(CCCCN)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CSSCC(NC(=O)C(C(C)C)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc3ccccc3)NC1=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)N2
InChI	InChI=1S/C108H161N39O21S4/c1-57(2)85-102(168)146-83-56-172-171-54-81(144-93(159)75(47-59-27-33-63(148)34-28-59)132-84(151)52-131-88(154)70(23-12-42-126-105(116)117)135-94(160)77(141-101(83)167)48-60-29-35-64(149)36-30-60)99(165)140-78(49-61-31-37-65(150)38-32-61)96(162)137-73(25-14-44-128-107(120)121)89(155)136-71(21-8-9-39-109)91(157)143-80(98(164)133-69(86(111)152)22-11-41-125-104(114)115)53-169-170-55-82(100(166)139-76(46-58-16-4-3-5-17-58)95(161)138-74(92(158)147-85)26-15-45-129-108(122)123)145-97(163)79(50-62-51-130-68-20-7-6-18-66(62)68)142-90(156)72(24-13-43-127-106(118)119)134-87(153)67(110)19-10-40-124-103(112)113/h3-7,16-18,20,27-38,51,57,67,69-83,85,130,148-150H,8-15,19,21-26,39-50,52-56,109-110H2,1-2H3,(H2,111,152)(H,131,154)(H,132,151)(H,133,164)(H,134,153)(H,135,160)(H,136,155)(H,137,162)(H,138,161)(H,139,166)(H,140,165)(H,141,167)(H,142,156)(H,143,157)(H,144,159)(H,145,163)(H,146,168)(H,147,158)(H4,112,113,124)(H4,114,115,125)(H4,116,117,126)(H4,118,119,127)(H4,120,121,128)(H4,122,123,129)
InChIKey	WISHQAFOFDHCQA-UHFFFAOYSA-N
XLogP	-7.36
TPSA	1037.71 Å²
H-Bond Donors	42
H-Bond Acceptors	33
Rotatable Bonds	48
Heavy Atoms	172
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2470.00
LogP ≤ 5	-7.36
H-Bond Donors ≤ 5	42
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Analyze 21-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-13-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-10-benzyl-7,24,39-tris(3-carbamimidamidopropyl)-27,33,42-tris[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 21-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-13-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-10-benzyl-7,24,39-tris(3-carbamimidamidopropyl)-27,33,42-tris[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide?

The IUPAC name of 21-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-13-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-10-benzyl-7,24,39-tris(3-carbamimidamidopropyl)-27,33,42-tris[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide (CID 162800908) is 21-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-13-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-10-benzyl-7,24,39-tris(3-carbamimidamidopropyl)-27,33,42-tris[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide.

What is the SMILES notation for 21-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-13-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-10-benzyl-7,24,39-tris(3-carbamimidamidopropyl)-27,33,42-tris[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide?

The canonical SMILES for 21-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-13-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-10-benzyl-7,24,39-tris(3-carbamimidamidopropyl)-27,33,42-tris[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide is [H]/N=C(\N)NCCCC(N)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC1CSSCC(C(=O)NC(CCCN/C(N)=N/[H])C(N)=O)NC(=O)C(CCCCN)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CSSCC(NC(=O)C(C(C)C)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc3ccccc3)NC1=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)N2.

What is the InChIKey of 21-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-13-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-10-benzyl-7,24,39-tris(3-carbamimidamidopropyl)-27,33,42-tris[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide?

The InChIKey is WISHQAFOFDHCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H161N39O21S4/c1-57(2)85-102(168)146-83-56-172-171-54-81(144-93(159)75(47-59-27-33-63(148)34-28-59)132-84(151)52-131-88(154)70(23-12-42-126-105(116)117)135-94(160)77(141-101(83)167)48-60-29-35-64(149)36-30-60)99(165)140-78(49-61-31-37-65(150)38-32-61)96(162)137-73(25-14-44-128-107(120)121)89(155)136-71(21-8-9-39-109)91(157)143-80(98(164)133-69(86(111)152)22-11-41-125-104(114)115)53-169-170-55-82(100(166)139-76(46-58-16-4-3-5-17-58)95(161)138-74(92(158)147-85)26-15-45-129-108(122)123)145-97(163)79(50-62-51-130-68-20-7-6-18-66(62)68)142-90(156)72(24-13-43-127-106(118)119)134-87(153)67(110)19-10-40-124-103(112)113/h3-7,16-18,20,27-38,51,57,67,69-83,85,130,148-150H,8-15,19,21-26,39-50,52-56,109-110H2,1-2H3,(H2,111,152)(H,131,154)(H,132,151)(H,133,164)(H,134,153)(H,135,160)(H,136,155)(H,137,162)(H,138,161)(H,139,166)(H,140,165)(H,141,167)(H,142,156)(H,143,157)(H,144,159)(H,145,163)(H,146,168)(H,147,158)(H4,112,113,124)(H4,114,115,125)(H4,116,117,126)(H4,118,119,127)(H4,120,121,128)(H4,122,123,129).

What are the key properties of 21-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-13-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-10-benzyl-7,24,39-tris(3-carbamimidamidopropyl)-27,33,42-tris[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide?

Where does this data come from?

All data for 21-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-13-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-10-benzyl-7,24,39-tris(3-carbamimidamidopropyl)-27,33,42-tris[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide is sourced from PubChem (CID 162800908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).