42-amino-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-9,18,30-tris(2-carboxyethyl)-27-(1-hydroxyethyl)-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,49,52,55-hexadecaoxo-44,45-dithia-1,4,7,10,13,16,19,25,28,31,34,37,40,48,51,54-hexadecazatricyclo[54.3.0.021,25]nonapentacontane-47-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: 42-amino-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-9,18,30-tris(2-carboxyethyl)-27-(1-hydroxyethyl)-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,49,52,55-hexadecaoxo-44,45-dithia-1,4,7,10,13,16,19,25,28,31,34,37,40,48,51,54-hexadecazatricyclo[54.3.0.021,25]nonapentacontane-47-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 42-amino-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-9,18,30-tris(2-carboxyethyl)-27-(1-hydroxyethyl)-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,49,52,55-hexadecaoxo-44,45-dithia-1,4,7,10,13,16,19,25,28,31,34,37,40,48,51,54-hexadecazatricyclo[54.3.0.021,25]nonapentacontane-47-carboxylic acid

42-amino-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-9,18,30-tris(2-carboxyethyl)-27-(1-hydroxyethyl)-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,49,52,55-hexadecaoxo-44,45-dithia-1,4,7,10,13,16,19,25,28,31,34,37,40,48,51,54-hexadecazatricyclo[54.3.0.021,25]nonapentacontane-47-carboxylic acid (PubChem CID 75969690) has the molecular formula C82H119N23O27S2 and a molecular weight of 1923.12 g/mol. Its IUPAC name is 42-amino-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-9,18,30-tris(2-carboxyethyl)-27-(1-hydroxyethyl)-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,49,52,55-hexadecaoxo-44,45-dithia-1,4,7,10,13,16,19,25,28,31,34,37,40,48,51,54-hexadecazatricyclo[54.3.0.021,25]nonapentacontane-47-carboxylic acid.

Molecular Properties

Compound Name	42-amino-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-9,18,30-tris(2-carboxyethyl)-27-(1-hydroxyethyl)-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,49,52,55-hexadecaoxo-44,45-dithia-1,4,7,10,13,16,19,25,28,31,34,37,40,48,51,54-hexadecazatricyclo[54.3.0.021,25]nonapentacontane-47-carboxylic acid
PubChem CID	75969690
Molecular Formula	C82H119N23O27S2
Molecular Weight	1923.12 g/mol
Exact Mass	1921.81
IUPAC Name	42-amino-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-9,18,30-tris(2-carboxyethyl)-27-(1-hydroxyethyl)-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,49,52,55-hexadecaoxo-44,45-dithia-1,4,7,10,13,16,19,25,28,31,34,37,40,48,51,54-hexadecazatricyclo[54.3.0.021,25]nonapentacontane-47-carboxylic acid
SMILES	[H]/N=C(\N)NCCCC1NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(N)CSSCC(C(=O)O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2CCCN2C(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)C(CCC(=O)O)NC1=O
InChI	InChI=1S/C82H119N23O27S2/c1-40-67(117)95-52(23-27-64(113)114)71(121)93-41(2)68(118)99-54(13-6-7-29-83)79(129)104-31-9-15-58(104)78(128)101-56(34-44-35-89-48-12-5-4-11-46(44)48)76(126)100-55(33-43-17-19-45(107)20-18-43)75(125)102-57(81(131)132)39-134-133-38-47(84)69(119)90-37-62(110)94-51(21-25-60(85)108)73(123)96-49(14-8-30-88-82(86)87)72(122)97-53(24-28-65(115)116)74(124)103-66(42(3)106)80(130)105-32-10-16-59(105)77(127)98-50(22-26-63(111)112)70(120)91-36-61(109)92-40/h4-5,11-12,17-20,35,40-42,47,49-59,66,89,106-107H,6-10,13-16,21-34,36-39,83-84H2,1-3H3,(H2,85,108)(H,90,119)(H,91,120)(H,92,109)(H,93,121)(H,94,110)(H,95,117)(H,96,123)(H,97,122)(H,98,127)(H,99,118)(H,100,126)(H,101,128)(H,102,125)(H,103,124)(H,111,112)(H,113,114)(H,115,116)(H,131,132)(H4,86,87,88)
InChIKey	LKVFMOMQYXIFRK-UHFFFAOYSA-N
XLogP	-7.83
TPSA	810.50 Å²
H-Bond Donors	27
H-Bond Acceptors	28
Rotatable Bonds	26
Heavy Atoms	134
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1923.12
LogP ≤ 5	-7.83
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	28

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 42-amino-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-9,18,30-tris(2-carboxyethyl)-27-(1-hydroxyethyl)-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,49,52,55-hexadecaoxo-44,45-dithia-1,4,7,10,13,16,19,25,28,31,34,37,40,48,51,54-hexadecazatricyclo[54.3.0.021,25]nonapentacontane-47-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 42-amino-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-9,18,30-tris(2-carboxyethyl)-27-(1-hydroxyethyl)-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,49,52,55-hexadecaoxo-44,45-dithia-1,4,7,10,13,16,19,25,28,31,34,37,40,48,51,54-hexadecazatricyclo[54.3.0.021,25]nonapentacontane-47-carboxylic acid?

The IUPAC name of 42-amino-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-9,18,30-tris(2-carboxyethyl)-27-(1-hydroxyethyl)-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,49,52,55-hexadecaoxo-44,45-dithia-1,4,7,10,13,16,19,25,28,31,34,37,40,48,51,54-hexadecazatricyclo[54.3.0.021,25]nonapentacontane-47-carboxylic acid (CID 75969690) is 42-amino-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-9,18,30-tris(2-carboxyethyl)-27-(1-hydroxyethyl)-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,49,52,55-hexadecaoxo-44,45-dithia-1,4,7,10,13,16,19,25,28,31,34,37,40,48,51,54-hexadecazatricyclo[54.3.0.021,25]nonapentacontane-47-carboxylic acid.

What is the SMILES notation for 42-amino-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-9,18,30-tris(2-carboxyethyl)-27-(1-hydroxyethyl)-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,49,52,55-hexadecaoxo-44,45-dithia-1,4,7,10,13,16,19,25,28,31,34,37,40,48,51,54-hexadecazatricyclo[54.3.0.021,25]nonapentacontane-47-carboxylic acid?

The canonical SMILES for 42-amino-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-9,18,30-tris(2-carboxyethyl)-27-(1-hydroxyethyl)-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,49,52,55-hexadecaoxo-44,45-dithia-1,4,7,10,13,16,19,25,28,31,34,37,40,48,51,54-hexadecazatricyclo[54.3.0.021,25]nonapentacontane-47-carboxylic acid is [H]/N=C(\N)NCCCC1NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(N)CSSCC(C(=O)O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2CCCN2C(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)C(CCC(=O)O)NC1=O.

What is the InChIKey of 42-amino-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-9,18,30-tris(2-carboxyethyl)-27-(1-hydroxyethyl)-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,49,52,55-hexadecaoxo-44,45-dithia-1,4,7,10,13,16,19,25,28,31,34,37,40,48,51,54-hexadecazatricyclo[54.3.0.021,25]nonapentacontane-47-carboxylic acid?

The InChIKey is LKVFMOMQYXIFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H119N23O27S2/c1-40-67(117)95-52(23-27-64(113)114)71(121)93-41(2)68(118)99-54(13-6-7-29-83)79(129)104-31-9-15-58(104)78(128)101-56(34-44-35-89-48-12-5-4-11-46(44)48)76(126)100-55(33-43-17-19-45(107)20-18-43)75(125)102-57(81(131)132)39-134-133-38-47(84)69(119)90-37-62(110)94-51(21-25-60(85)108)73(123)96-49(14-8-30-88-82(86)87)72(122)97-53(24-28-65(115)116)74(124)103-66(42(3)106)80(130)105-32-10-16-59(105)77(127)98-50(22-26-63(111)112)70(120)91-36-61(109)92-40/h4-5,11-12,17-20,35,40-42,47,49-59,66,89,106-107H,6-10,13-16,21-34,36-39,83-84H2,1-3H3,(H2,85,108)(H,90,119)(H,91,120)(H,92,109)(H,93,121)(H,94,110)(H,95,117)(H,96,123)(H,97,122)(H,98,127)(H,99,118)(H,100,126)(H,101,128)(H,102,125)(H,103,124)(H,111,112)(H,113,114)(H,115,116)(H,131,132)(H4,86,87,88).

What are the key properties of 42-amino-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-9,18,30-tris(2-carboxyethyl)-27-(1-hydroxyethyl)-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,49,52,55-hexadecaoxo-44,45-dithia-1,4,7,10,13,16,19,25,28,31,34,37,40,48,51,54-hexadecazatricyclo[54.3.0.021,25]nonapentacontane-47-carboxylic acid?

Where does this data come from?

All data for 42-amino-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-9,18,30-tris(2-carboxyethyl)-27-(1-hydroxyethyl)-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,49,52,55-hexadecaoxo-44,45-dithia-1,4,7,10,13,16,19,25,28,31,34,37,40,48,51,54-hexadecazatricyclo[54.3.0.021,25]nonapentacontane-47-carboxylic acid is sourced from PubChem (CID 75969690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).