(4R,7S,10S,19R)-19-amino-10-(4-aminobutyl)-7-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid

C22H39N7O7S2 — CID 71462306

IUPAC(4R,7S,10S,19R)-19-amino-10-(4-aminobutyl)-7-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C22H39N7O7S2/c1-12(2)7-15-21(34)29-16(22(35)36)11-38-37-10-13(24)19(32)26-8-17(30)25-9-18(31)27-14(20(33)28-15)5-3-4-6-23/h12-16H,3-11,23-24H2,1-2H3,(H,25,30)(H,26,32)(H,27,31)(H,28,33)(H,29,34)(H,35,36)/t13-,14-,15-,16-/m0/s1
InChIKeyVHTLGWVTBOFRQO-VGWMRTNUSA-N
MW577.73 g/mol
LogP-2.34
Rot. Bonds7

About (4R,7S,10S,19R)-19-amino-10-(4-aminobutyl)-7-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid

(4R,7S,10S,19R)-19-amino-10-(4-aminobutyl)-7-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid (PubChem CID 71462306) has the molecular formula C22H39N7O7S2 and a molecular weight of 577.73 g/mol. Its IUPAC name is (4R,7S,10S,19R)-19-amino-10-(4-aminobutyl)-7-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid.

Molecular Properties

Compound Name(4R,7S,10S,19R)-19-amino-10-(4-aminobutyl)-7-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid
PubChem CID71462306
Molecular FormulaC22H39N7O7S2
Molecular Weight577.73 g/mol
Exact Mass577.24
IUPAC Name(4R,7S,10S,19R)-19-amino-10-(4-aminobutyl)-7-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C22H39N7O7S2/c1-12(2)7-15-21(34)29-16(22(35)36)11-38-37-10-13(24)19(32)26-8-17(30)25-9-18(31)27-14(20(33)28-15)5-3-4-6-23/h12-16H,3-11,23-24H2,1-2H3,(H,25,30)(H,26,32)(H,27,31)(H,28,33)(H,29,34)(H,35,36)/t13-,14-,15-,16-/m0/s1
InChIKeyVHTLGWVTBOFRQO-VGWMRTNUSA-N
XLogP-2.34
TPSA234.84 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 5-2.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,7S,10S,19R)-19-amino-10-(4-aminobutyl)-7-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid with MolForge

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Related Compounds

2-[(2S,5S,14S,17S,20S,23S,26S)-20,26-bis(4-aminobutyl)-5,23-bis(3-amino-3-oxopropyl)-14-(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetic acid
CID 16747625
(4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-10-(carboxymethyl)-16-[3-(diaminomethylideneamino)propyl]-19,22-bis(hydroxymethyl)-7-methyl-13,25-bis(2-methylpropyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid
CID 131698068
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-[(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
(3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 10530284
(3S,6S,9S,12S,15S,18S,25S,28S,31S,34S,37S,40S,46R)-18-amino-3,9,15,28,34,40-hexakis(4-aminobutyl)-6,12,31,37-tetrakis(2-methylpropyl)-2,5,8,11,14,17,27,30,33,36,39,42,45-tridecaoxo-1,4,7,10,13,16,26,29,32,35,38,41,44-tridecazabicyclo[44.3.0]nonatetracont-21-ene-25-carboxamide
CID 171378579
3-[(2S,5S,8S,11S,17S,20S,23S)-8-(4-aminobutyl)-23-carbamoyl-20-(2-carboxyethyl)-2,5-bis[(4-hydroxyphenyl)methyl]-17-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-11-yl]propanoic acid
CID 46831370
(3S)-3-(4-aminobutyl)piperazine-2,5-dione
CID 45115653
(4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-7-[(2S)-butan-2-yl]-13,19-bis[3-(diaminomethylideneamino)propyl]-10-(hydroxymethyl)-22,25-bis(2-methylpropyl)-16-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid
CID 11766677
3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid
CID 164931460
(3S,9S,12S,20R,23S,26S)-15-amino-9-(4-aminobutyl)-23-[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-2,8,11,14,22,25-hexaoxo-17,18-dithia-1,7,10,13,21,24-hexazatricyclo[24.3.0.03,7]nonacosane-20-carboxylic acid
CID 173467158
(4R,7S,10S,13S,16S,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-[(1S)-1-(1H-indol-3-yl)ethyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid
CID 11240205

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,19R)-19-amino-10-(4-aminobutyl)-7-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid?
The IUPAC name of (4R,7S,10S,19R)-19-amino-10-(4-aminobutyl)-7-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid (CID 71462306) is (4R,7S,10S,19R)-19-amino-10-(4-aminobutyl)-7-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid.
What is the SMILES notation for (4R,7S,10S,19R)-19-amino-10-(4-aminobutyl)-7-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid?
The canonical SMILES for (4R,7S,10S,19R)-19-amino-10-(4-aminobutyl)-7-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid is CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O.
What is the InChIKey of (4R,7S,10S,19R)-19-amino-10-(4-aminobutyl)-7-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid?
The InChIKey is VHTLGWVTBOFRQO-VGWMRTNUSA-N. The full InChI is InChI=1S/C22H39N7O7S2/c1-12(2)7-15-21(34)29-16(22(35)36)11-38-37-10-13(24)19(32)26-8-17(30)25-9-18(31)27-14(20(33)28-15)5-3-4-6-23/h12-16H,3-11,23-24H2,1-2H3,(H,25,30)(H,26,32)(H,27,31)(H,28,33)(H,29,34)(H,35,36)/t13-,14-,15-,16-/m0/s1.
What are the key properties of (4R,7S,10S,19R)-19-amino-10-(4-aminobutyl)-7-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid?
(4R,7S,10S,19R)-19-amino-10-(4-aminobutyl)-7-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid has a molecular weight of 577.73 g/mol, XLogP of -2.34, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,10S,19R)-19-amino-10-(4-aminobutyl)-7-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid is sourced from PubChem (CID 71462306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).