2-[(4R,7S,10R,15R,18S,21R)-4,21-diacetyl-15-amino-7-[(1R)-1-hydroxyethyl]-10-(methylamino)-6,9,16,19-tetraoxo-1,2,12,13-tetrathia-5,8,17-triazacyclodocos-18-yl]acetic acid

C24H39N5O9S4 — CID 155459987

IUPAC2-[(4R,7S,10R,15R,18S,21R)-4,21-diacetyl-15-amino-7-[(1R)-1-hydroxyethyl]-10-(methylamino)-6,9,16,19-tetraoxo-1,2,12,13-tetrathia-5,8,17-triazacyclodocos-18-yl]acetic acid
SMILESCN[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@H](C(C)=O)CSSC[C@@H](C(C)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C24H39N5O9S4/c1-11(30)14-5-19(33)16(6-20(34)35)27-22(36)15(25)8-40-42-10-18(26-4)23(37)29-21(13(3)32)24(38)28-17(12(2)31)9-41-39-7-14/h13-18,21,26,32H,5-10,25H2,1-4H3,(H,27,36)(H,28,38)(H,29,37)(H,34,35)/t13-,14+,15+,16+,17+,18+,21+/m1/s1
InChIKeySLQZKCHCFYGJFB-LCSOQEQTSA-N
MW669.87 g/mol
LogP-1.26
Rot. Bonds6

About 2-[(4R,7S,10R,15R,18S,21R)-4,21-diacetyl-15-amino-7-[(1R)-1-hydroxyethyl]-10-(methylamino)-6,9,16,19-tetraoxo-1,2,12,13-tetrathia-5,8,17-triazacyclodocos-18-yl]acetic acid

2-[(4R,7S,10R,15R,18S,21R)-4,21-diacetyl-15-amino-7-[(1R)-1-hydroxyethyl]-10-(methylamino)-6,9,16,19-tetraoxo-1,2,12,13-tetrathia-5,8,17-triazacyclodocos-18-yl]acetic acid (PubChem CID 155459987) has the molecular formula C24H39N5O9S4 and a molecular weight of 669.87 g/mol. Its IUPAC name is 2-[(4R,7S,10R,15R,18S,21R)-4,21-diacetyl-15-amino-7-[(1R)-1-hydroxyethyl]-10-(methylamino)-6,9,16,19-tetraoxo-1,2,12,13-tetrathia-5,8,17-triazacyclodocos-18-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,7S,10R,15R,18S,21R)-4,21-diacetyl-15-amino-7-[(1R)-1-hydroxyethyl]-10-(methylamino)-6,9,16,19-tetraoxo-1,2,12,13-tetrathia-5,8,17-triazacyclodocos-18-yl]acetic acid
PubChem CID155459987
Molecular FormulaC24H39N5O9S4
Molecular Weight669.87 g/mol
Exact Mass669.16
IUPAC Name2-[(4R,7S,10R,15R,18S,21R)-4,21-diacetyl-15-amino-7-[(1R)-1-hydroxyethyl]-10-(methylamino)-6,9,16,19-tetraoxo-1,2,12,13-tetrathia-5,8,17-triazacyclodocos-18-yl]acetic acid
SMILESCN[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@H](C(C)=O)CSSC[C@@H](C(C)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C24H39N5O9S4/c1-11(30)14-5-19(33)16(6-20(34)35)27-22(36)15(25)8-40-42-10-18(26-4)23(37)29-21(13(3)32)24(38)28-17(12(2)31)9-41-39-7-14/h13-18,21,26,32H,5-10,25H2,1-4H3,(H,27,36)(H,28,38)(H,29,37)(H,34,35)/t13-,14+,15+,16+,17+,18+,21+/m1/s1
InChIKeySLQZKCHCFYGJFB-LCSOQEQTSA-N
XLogP-1.26
TPSA234.09 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.87
LogP ≤ 5-1.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[(4R,7S,10R,15R,18S,21R)-4,21-diacetyl-15-amino-7-[(1R)-1-hydroxyethyl]-10-(methylamino)-6,9,16,19-tetraoxo-1,2,12,13-tetrathia-5,8,17-triazacyclodocos-18-yl]acetic acid with MolForge

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Related Compounds

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CID 159063931
2-[(3S,9R,14R,17S,23S,26S,29S)-9-amino-3-(4-aminobutyl)-17-(2-amino-2-oxoethyl)-14-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-6,26-bis[(1R)-1-hydroxyethyl]-2,5,8,16,19,22,25,28-octaoxo-11,12-dithia-1,4,7,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-23-yl]acetic acid
CID 177470040
(4R,7S,10R,13R,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,14,17-tetrazacycloicosane-4-carboxamide
CID 159358705
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-[(4R,7S,13S,16S,19S,22S,25S)-25-acetamido-4-carbamoyl-16,19-bis(2-carboxyethyl)-22-(carboxymethyl)-13-[(1S)-1-hydroxyethyl]-6,9,12,15,18,21,24-heptaoxo-2-thia-5,8,11,14,17,20,23-heptazabicyclo[25.4.0]hentriaconta-1(31),27,29-trien-7-yl]propanoic acid
CID 155057978
(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
6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-21-(methylamino)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 59787254
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CID 169243959
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CID 131698068
(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-17-butyl-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,7S,10R,15R,18S,21R)-4,21-diacetyl-15-amino-7-[(1R)-1-hydroxyethyl]-10-(methylamino)-6,9,16,19-tetraoxo-1,2,12,13-tetrathia-5,8,17-triazacyclodocos-18-yl]acetic acid?
The IUPAC name of 2-[(4R,7S,10R,15R,18S,21R)-4,21-diacetyl-15-amino-7-[(1R)-1-hydroxyethyl]-10-(methylamino)-6,9,16,19-tetraoxo-1,2,12,13-tetrathia-5,8,17-triazacyclodocos-18-yl]acetic acid (CID 155459987) is 2-[(4R,7S,10R,15R,18S,21R)-4,21-diacetyl-15-amino-7-[(1R)-1-hydroxyethyl]-10-(methylamino)-6,9,16,19-tetraoxo-1,2,12,13-tetrathia-5,8,17-triazacyclodocos-18-yl]acetic acid.
What is the SMILES notation for 2-[(4R,7S,10R,15R,18S,21R)-4,21-diacetyl-15-amino-7-[(1R)-1-hydroxyethyl]-10-(methylamino)-6,9,16,19-tetraoxo-1,2,12,13-tetrathia-5,8,17-triazacyclodocos-18-yl]acetic acid?
The canonical SMILES for 2-[(4R,7S,10R,15R,18S,21R)-4,21-diacetyl-15-amino-7-[(1R)-1-hydroxyethyl]-10-(methylamino)-6,9,16,19-tetraoxo-1,2,12,13-tetrathia-5,8,17-triazacyclodocos-18-yl]acetic acid is CN[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@H](C(C)=O)CSSC[C@@H](C(C)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O.
What is the InChIKey of 2-[(4R,7S,10R,15R,18S,21R)-4,21-diacetyl-15-amino-7-[(1R)-1-hydroxyethyl]-10-(methylamino)-6,9,16,19-tetraoxo-1,2,12,13-tetrathia-5,8,17-triazacyclodocos-18-yl]acetic acid?
The InChIKey is SLQZKCHCFYGJFB-LCSOQEQTSA-N. The full InChI is InChI=1S/C24H39N5O9S4/c1-11(30)14-5-19(33)16(6-20(34)35)27-22(36)15(25)8-40-42-10-18(26-4)23(37)29-21(13(3)32)24(38)28-17(12(2)31)9-41-39-7-14/h13-18,21,26,32H,5-10,25H2,1-4H3,(H,27,36)(H,28,38)(H,29,37)(H,34,35)/t13-,14+,15+,16+,17+,18+,21+/m1/s1.
What are the key properties of 2-[(4R,7S,10R,15R,18S,21R)-4,21-diacetyl-15-amino-7-[(1R)-1-hydroxyethyl]-10-(methylamino)-6,9,16,19-tetraoxo-1,2,12,13-tetrathia-5,8,17-triazacyclodocos-18-yl]acetic acid?
2-[(4R,7S,10R,15R,18S,21R)-4,21-diacetyl-15-amino-7-[(1R)-1-hydroxyethyl]-10-(methylamino)-6,9,16,19-tetraoxo-1,2,12,13-tetrathia-5,8,17-triazacyclodocos-18-yl]acetic acid has a molecular weight of 669.87 g/mol, XLogP of -1.26, 6 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,7S,10R,15R,18S,21R)-4,21-diacetyl-15-amino-7-[(1R)-1-hydroxyethyl]-10-(methylamino)-6,9,16,19-tetraoxo-1,2,12,13-tetrathia-5,8,17-triazacyclodocos-18-yl]acetic acid is sourced from PubChem (CID 155459987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).