19-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-16-(3-aminopropyl)-28-[(2-amino-3-sulfanylpropanoyl)amino]-10-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide

C38H69N17O12S3 — CID 163787389

IUPAC19-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-16-(3-aminopropyl)-28-[(2-amino-3-sulfanylpropanoyl)amino]-10-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide
SMILESCC(O)C1NC(=O)C(CCCN)NC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(NC(=O)C(N)CS)CSSCC(C(N)=O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC1=O
InChIInChI=1S/C38H69N17O12S3/c1-18(56)29-37(67)53-20(8-5-11-46-38(44)45)32(62)47-14-28(59)50-24(30(43)60)16-69-70-17-25(54-31(61)19(41)15-68)33(63)48-13-27(58)49-23(12-26(42)57)36(66)52-21(6-2-3-9-39)34(64)51-22(7-4-10-40)35(65)55-29/h18-25,29,56,68H,2-17,39-41H2,1H3,(H2,42,57)(H2,43,60)(H,47,62)(H,48,63)(H,49,58)(H,50,59)(H,51,64)(H,52,66)(H,53,67)(H,54,61)(H,55,65)(H4,44,45,46)
InChIKeyMTSITTJSUORJJF-UHFFFAOYSA-N
MW1052.28 g/mol
LogP-9.07
Rot. Bonds18

About 19-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-16-(3-aminopropyl)-28-[(2-amino-3-sulfanylpropanoyl)amino]-10-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide

19-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-16-(3-aminopropyl)-28-[(2-amino-3-sulfanylpropanoyl)amino]-10-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide (PubChem CID 163787389) has the molecular formula C38H69N17O12S3 and a molecular weight of 1052.28 g/mol. Its IUPAC name is 19-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-16-(3-aminopropyl)-28-[(2-amino-3-sulfanylpropanoyl)amino]-10-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide.

Molecular Properties

Compound Name19-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-16-(3-aminopropyl)-28-[(2-amino-3-sulfanylpropanoyl)amino]-10-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide
PubChem CID163787389
Molecular FormulaC38H69N17O12S3
Molecular Weight1052.28 g/mol
Exact Mass1051.45
IUPAC Name19-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-16-(3-aminopropyl)-28-[(2-amino-3-sulfanylpropanoyl)amino]-10-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide
SMILESCC(O)C1NC(=O)C(CCCN)NC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(NC(=O)C(N)CS)CSSCC(C(N)=O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC1=O
InChIInChI=1S/C38H69N17O12S3/c1-18(56)29-37(67)53-20(8-5-11-46-38(44)45)32(62)47-14-28(59)50-24(30(43)60)16-69-70-17-25(54-31(61)19(41)15-68)33(63)48-13-27(58)49-23(12-26(42)57)36(66)52-21(6-2-3-9-39)34(64)51-22(7-4-10-40)35(65)55-29/h18-25,29,56,68H,2-17,39-41H2,1H3,(H2,42,57)(H2,43,60)(H,47,62)(H,48,63)(H,49,58)(H,50,59)(H,51,64)(H,52,66)(H,53,67)(H,54,61)(H,55,65)(H4,44,45,46)
InChIKeyMTSITTJSUORJJF-UHFFFAOYSA-N
XLogP-9.07
TPSA510.77 Ų
H-Bond Donors18
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.28
LogP ≤ 5-9.07
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1019

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 19-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-16-(3-aminopropyl)-28-[(2-amino-3-sulfanylpropanoyl)amino]-10-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide with MolForge

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Related Compounds

28-amino-19-(4-aminobutyl)-10-[3-(1-aminoethylideneamino)propyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-22-(2-oxopropyl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide
CID 155415642
2-[(6S,9S,15S,18R,26S)-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-18-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid
CID 139483622
3-[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40R)-40-acetamido-13,31-bis(4-aminobutyl)-34-[(2S)-butan-2-yl]-4-carbamoyl-22-(carboxymethyl)-16-[3-(diaminomethylideneamino)propyl]-25-methyl-28,37-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38-dodecazacyclohentetracont-7-yl]propanoic acid
CID 166628322
2-[(4S,13S,19S,25S)-25-amino-4-carbamoyl-10-(carboxymethyl)-19-[3-(diaminomethylideneamino)propyl]-6,9,12,15,18,21,24-heptaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-13-yl]acetic acid
CID 171361646
3-[(2S,5S,8S,11S,14S,17S,20S,26S)-5-(4-aminobutyl)-17,26-bis(2-amino-2-oxoethyl)-11,20-bis(3-aminopropyl)-8-[(1R)-1-hydroxyethyl]-3,6,9,12,15,18,21,24,27-nonaoxo-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
CID 11457361
(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
2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
CID 10392324
2-[(2S,5S,8S)-5-(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]acetic acid
CID 11178569
(1R,4S,13S,16R,19S,25S,31S,36R,39S,45S,48S,54S,61R,66R)-19,28,45,48-tetrakis(4-aminobutyl)-66-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-22-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-10-(3-carbamimidamidopropyl)-39-[(1R)-1-hydroxyethyl]-4,54-bis(hydroxymethyl)-13-methyl-25-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,63,65-nonadecaoxo-33,34,58,59,68,69-hexathia-3,6,9,12,15,18,21,24,27,30,38,41,44,47,50,53,56,62,64-nonadecazatricyclo[29.25.7.716,36]heptacontane-61-carboxamide
CID 176507550
(4R,7S,13S,16S,19R)-19-[[(2S)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-16-(4-aminobutyl)-7-(2-amino-2-oxoethyl)-13-[3-(diaminomethylideneamino)propyl]-10,10-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 171065144
2-[(2S,8S,11R,14S,17S,23R,26S,29R,32S,38S,41R,44R)-8,38-bis[3-(diaminomethylideneamino)propyl]-17-(hydroxymethyl)-26,32-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-14-propan-2-yl-11,23,29,41,44-pentakis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecazacyclopentatetracont-2-yl]acetamide
CID 122371954
(4R,7S,10S,13S,16R)-16-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
CID 134144508

Frequently Asked Questions

What is the IUPAC name of 19-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-16-(3-aminopropyl)-28-[(2-amino-3-sulfanylpropanoyl)amino]-10-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide?
The IUPAC name of 19-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-16-(3-aminopropyl)-28-[(2-amino-3-sulfanylpropanoyl)amino]-10-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide (CID 163787389) is 19-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-16-(3-aminopropyl)-28-[(2-amino-3-sulfanylpropanoyl)amino]-10-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide.
What is the SMILES notation for 19-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-16-(3-aminopropyl)-28-[(2-amino-3-sulfanylpropanoyl)amino]-10-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide?
The canonical SMILES for 19-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-16-(3-aminopropyl)-28-[(2-amino-3-sulfanylpropanoyl)amino]-10-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide is CC(O)C1NC(=O)C(CCCN)NC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(NC(=O)C(N)CS)CSSCC(C(N)=O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC1=O.
What is the InChIKey of 19-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-16-(3-aminopropyl)-28-[(2-amino-3-sulfanylpropanoyl)amino]-10-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide?
The InChIKey is MTSITTJSUORJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H69N17O12S3/c1-18(56)29-37(67)53-20(8-5-11-46-38(44)45)32(62)47-14-28(59)50-24(30(43)60)16-69-70-17-25(54-31(61)19(41)15-68)33(63)48-13-27(58)49-23(12-26(42)57)36(66)52-21(6-2-3-9-39)34(64)51-22(7-4-10-40)35(65)55-29/h18-25,29,56,68H,2-17,39-41H2,1H3,(H2,42,57)(H2,43,60)(H,47,62)(H,48,63)(H,49,58)(H,50,59)(H,51,64)(H,52,66)(H,53,67)(H,54,61)(H,55,65)(H4,44,45,46).
What are the key properties of 19-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-16-(3-aminopropyl)-28-[(2-amino-3-sulfanylpropanoyl)amino]-10-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide?
19-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-16-(3-aminopropyl)-28-[(2-amino-3-sulfanylpropanoyl)amino]-10-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide has a molecular weight of 1052.28 g/mol, XLogP of -9.07, 18 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-16-(3-aminopropyl)-28-[(2-amino-3-sulfanylpropanoyl)amino]-10-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide is sourced from PubChem (CID 163787389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).