2-[[2-[[2-[[(16S,22S)-28-[(2-acetamidoacetyl)amino]-10-(4-aminobutyl)-25-(2-amino-2-oxoethyl)-13,19-bis(3-amino-3-oxopropyl)-16,22-bis(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]acetyl]amino]acetyl]amino]acetic acid

C50H75N21O18S2 — CID 177393593

IUPAC2-[[2-[[2-[[(16S,22S)-28-[(2-acetamidoacetyl)amino]-10-(4-aminobutyl)-25-(2-amino-2-oxoethyl)-13,19-bis(3-amino-3-oxopropyl)-16,22-bis(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]acetyl]amino]acetyl]amino]acetic acid
SMILESCC(=O)NCC(=O)NC1CSSCC(C(=O)NCC(=O)NCC(=O)NCC(=O)O)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)C(CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)C(CC(N)=O)NC1=O
InChIInChI=1S/C50H75N21O18S2/c1-24(72)57-17-40(78)65-34-21-91-90-20-33(44(83)60-16-39(77)58-15-38(76)59-19-42(80)81)64-41(79)18-61-43(82)27(4-2-3-9-51)66-45(84)28(5-7-35(52)73)67-47(86)30(10-25-13-55-22-62-25)69-46(85)29(6-8-36(53)74)68-48(87)31(11-26-14-56-23-63-26)70-49(88)32(12-37(54)75)71-50(34)89/h13-14,22-23,27-34H,2-12,15-21,51H2,1H3,(H2,52,73)(H2,53,74)(H2,54,75)(H,55,62)(H,56,63)(H,57,72)(H,58,77)(H,59,76)(H,60,83)(H,61,82)(H,64,79)(H,65,78)(H,66,84)(H,67,86)(H,68,87)(H,69,85)(H,70,88)(H,71,89)(H,80,81)/t27?,28?,29?,30-,31-,32?,33?,34?/m0/s1
InChIKeyLERZIWCBWBROOO-YARPDHHUSA-N
MW1322.41 g/mol
LogP-10.59
Rot. Bonds26

About 2-[[2-[[2-[[(16S,22S)-28-[(2-acetamidoacetyl)amino]-10-(4-aminobutyl)-25-(2-amino-2-oxoethyl)-13,19-bis(3-amino-3-oxopropyl)-16,22-bis(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[[(16S,22S)-28-[(2-acetamidoacetyl)amino]-10-(4-aminobutyl)-25-(2-amino-2-oxoethyl)-13,19-bis(3-amino-3-oxopropyl)-16,22-bis(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 177393593) has the molecular formula C50H75N21O18S2 and a molecular weight of 1322.41 g/mol. Its IUPAC name is 2-[[2-[[2-[[(16S,22S)-28-[(2-acetamidoacetyl)amino]-10-(4-aminobutyl)-25-(2-amino-2-oxoethyl)-13,19-bis(3-amino-3-oxopropyl)-16,22-bis(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[(16S,22S)-28-[(2-acetamidoacetyl)amino]-10-(4-aminobutyl)-25-(2-amino-2-oxoethyl)-13,19-bis(3-amino-3-oxopropyl)-16,22-bis(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]acetyl]amino]acetyl]amino]acetic acid
PubChem CID177393593
Molecular FormulaC50H75N21O18S2
Molecular Weight1322.41 g/mol
Exact Mass1321.50
IUPAC Name2-[[2-[[2-[[(16S,22S)-28-[(2-acetamidoacetyl)amino]-10-(4-aminobutyl)-25-(2-amino-2-oxoethyl)-13,19-bis(3-amino-3-oxopropyl)-16,22-bis(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]acetyl]amino]acetyl]amino]acetic acid
SMILESCC(=O)NCC(=O)NC1CSSCC(C(=O)NCC(=O)NCC(=O)NCC(=O)O)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)C(CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)C(CC(N)=O)NC1=O
InChIInChI=1S/C50H75N21O18S2/c1-24(72)57-17-40(78)65-34-21-91-90-20-33(44(83)60-16-39(77)58-15-38(76)59-19-42(80)81)64-41(79)18-61-43(82)27(4-2-3-9-51)66-45(84)28(5-7-35(52)73)67-47(86)30(10-25-13-55-22-62-25)69-46(85)29(6-8-36(53)74)68-48(87)31(11-26-14-56-23-63-26)70-49(88)32(12-37(54)75)71-50(34)89/h13-14,22-23,27-34H,2-12,15-21,51H2,1H3,(H2,52,73)(H2,53,74)(H2,54,75)(H,55,62)(H,56,63)(H,57,72)(H,58,77)(H,59,76)(H,60,83)(H,61,82)(H,64,79)(H,65,78)(H,66,84)(H,67,86)(H,68,87)(H,69,85)(H,70,88)(H,71,89)(H,80,81)/t27?,28?,29?,30-,31-,32?,33?,34?/m0/s1
InChIKeyLERZIWCBWBROOO-YARPDHHUSA-N
XLogP-10.59
TPSA628.25 Ų
H-Bond Donors20
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.41
LogP ≤ 5-10.59
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-[[2-[[2-[[(16S,22S)-28-[(2-acetamidoacetyl)amino]-10-(4-aminobutyl)-25-(2-amino-2-oxoethyl)-13,19-bis(3-amino-3-oxopropyl)-16,22-bis(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]acetyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

(3S,9R,12S,15S)-15-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide
CID 155248918
2-[[(2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carbonyl]amino]acetic acid
CID 134557619
(1R,4R,9R,12R,15S,18R,21S,24S,27S)-12,24-bis(4-aminobutyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-4-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-21-(2-methylpropyl)-3,11,14,17,20,23,26,29,32-nonaoxo-6,7,34,35-tetrathia-2,10,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-9-carboxylic acid
CID 46879931
acetic acid;2-[10,54-bis(4-aminobutyl)-42-(2-amino-2-oxoethyl)-19,31-bis(3-carbamimidamidopropyl)-64-carbamoyl-4,7-bis(hydroxymethyl)-25-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-28-methyl-2,5,8,11,14,17,20,23,26,29,32,40,43,46,52,55,58,66,68-nonadecaoxo-69-[[2-[(5-oxopyrrolidine-2-carbonyl)amino]acetyl]amino]-36,37,61,62,71,72-hexathia-3,6,9,12,15,18,21,24,27,30,33,41,44,47,53,56,59,65,67-nonadecazatetracyclo[32.25.7.716,39.047,51]triheptacontan-22-yl]acetic acid
CID 175663258
(4R,7S,13S,16R)-16-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-13-(2-amino-2-oxoethyl)-7-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid
CID 171392115
(1R,4R,9R,12S,15S,18R,21S,24S,27S)-24-(4-aminobutyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-4-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-21-(2-methylpropyl)-3,11,14,17,20,23,26,29,32-nonaoxo-6,7,34,35-tetrathia-2,10,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-9-carboxamide
CID 44550561
2-[[23-(4-aminobutyl)-12-(2-aminopropanoylamino)-3,6,9,26-tetrakis(hydroxymethyl)-20-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22,25,28-octaoxo-14,15-dithia-1,4,7,10,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-17-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 171324712
3-[(1R,6R,9S,12S,15S,18S,21R,27S,33S,36S)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-36-[(2-azaniumylacetyl)amino]-18-(2-carboxyethyl)-9-[3-(diaminomethylideneazaniumyl)propyl]-12-(1H-imidazol-5-ylmethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-3,4,38,39-tetrathia-7,10,13,16,19,22,25,28,31,34-decazabicyclo[19.16.3]tetracontan-27-yl]propyl-(diaminomethylidene)azanium
CID 117072085
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(7S,13S,19S,28S,34S,43R)-43-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-37-(3-amino-3-oxopropyl)-7,13,19-tris(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-34-(2-carboxyethyl)-28-[(1R)-1-hydroxyethyl]-16,31-bis(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 172653411
(1R,4S,9S,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-27-benzhydryl-9-hydroxy-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxylic acid
CID 46879946
(2S,5R,11S,18S)-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 135208060
3-[(1R,4R,9R,12S,15S,18S,21S,24R,30S,36S)-4-amino-9-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-12,30-bis[3-(diaminomethylamino)propyl]-15-(1H-imidazol-5-ylmethyl)-36-(2-methylpropyl)-3,11,14,17,20,23,26,29,32,35,38-undecaoxo-6,7,40,41-tetrathia-2,10,13,16,19,22,25,28,31,34,37-undecazabicyclo[22.14.4]dotetracontan-21-yl]propanoic acid
CID 78226021

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[(16S,22S)-28-[(2-acetamidoacetyl)amino]-10-(4-aminobutyl)-25-(2-amino-2-oxoethyl)-13,19-bis(3-amino-3-oxopropyl)-16,22-bis(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]acetyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[[(16S,22S)-28-[(2-acetamidoacetyl)amino]-10-(4-aminobutyl)-25-(2-amino-2-oxoethyl)-13,19-bis(3-amino-3-oxopropyl)-16,22-bis(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]acetyl]amino]acetyl]amino]acetic acid (CID 177393593) is 2-[[2-[[2-[[(16S,22S)-28-[(2-acetamidoacetyl)amino]-10-(4-aminobutyl)-25-(2-amino-2-oxoethyl)-13,19-bis(3-amino-3-oxopropyl)-16,22-bis(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]acetyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[[(16S,22S)-28-[(2-acetamidoacetyl)amino]-10-(4-aminobutyl)-25-(2-amino-2-oxoethyl)-13,19-bis(3-amino-3-oxopropyl)-16,22-bis(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]acetyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[[(16S,22S)-28-[(2-acetamidoacetyl)amino]-10-(4-aminobutyl)-25-(2-amino-2-oxoethyl)-13,19-bis(3-amino-3-oxopropyl)-16,22-bis(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]acetyl]amino]acetyl]amino]acetic acid is CC(=O)NCC(=O)NC1CSSCC(C(=O)NCC(=O)NCC(=O)NCC(=O)O)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)C(CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)C(CC(N)=O)NC1=O.
What is the InChIKey of 2-[[2-[[2-[[(16S,22S)-28-[(2-acetamidoacetyl)amino]-10-(4-aminobutyl)-25-(2-amino-2-oxoethyl)-13,19-bis(3-amino-3-oxopropyl)-16,22-bis(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]acetyl]amino]acetyl]amino]acetic acid?
The InChIKey is LERZIWCBWBROOO-YARPDHHUSA-N. The full InChI is InChI=1S/C50H75N21O18S2/c1-24(72)57-17-40(78)65-34-21-91-90-20-33(44(83)60-16-39(77)58-15-38(76)59-19-42(80)81)64-41(79)18-61-43(82)27(4-2-3-9-51)66-45(84)28(5-7-35(52)73)67-47(86)30(10-25-13-55-22-62-25)69-46(85)29(6-8-36(53)74)68-48(87)31(11-26-14-56-23-63-26)70-49(88)32(12-37(54)75)71-50(34)89/h13-14,22-23,27-34H,2-12,15-21,51H2,1H3,(H2,52,73)(H2,53,74)(H2,54,75)(H,55,62)(H,56,63)(H,57,72)(H,58,77)(H,59,76)(H,60,83)(H,61,82)(H,64,79)(H,65,78)(H,66,84)(H,67,86)(H,68,87)(H,69,85)(H,70,88)(H,71,89)(H,80,81)/t27?,28?,29?,30-,31-,32?,33?,34?/m0/s1.
What are the key properties of 2-[[2-[[2-[[(16S,22S)-28-[(2-acetamidoacetyl)amino]-10-(4-aminobutyl)-25-(2-amino-2-oxoethyl)-13,19-bis(3-amino-3-oxopropyl)-16,22-bis(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]acetyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-[[(16S,22S)-28-[(2-acetamidoacetyl)amino]-10-(4-aminobutyl)-25-(2-amino-2-oxoethyl)-13,19-bis(3-amino-3-oxopropyl)-16,22-bis(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 1322.41 g/mol, XLogP of -10.59, 26 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[(16S,22S)-28-[(2-acetamidoacetyl)amino]-10-(4-aminobutyl)-25-(2-amino-2-oxoethyl)-13,19-bis(3-amino-3-oxopropyl)-16,22-bis(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 177393593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).