(4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-16-(3-methoxypropanoylamino)-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid

C31H44N6O9S — CID 131918762

IUPAC(4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-16-(3-methoxypropanoylamino)-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid
SMILESCOCCC(=O)N[C@H]1Cc2c([nH]c3ccccc23)SC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C31H44N6O9S/c1-15(2)12-21-27(41)32-16(3)26(40)37-25(17(4)38)29(43)35-23(31(44)45)14-47-30-19(18-8-6-7-9-20(18)36-30)13-22(28(42)34-21)33-24(39)10-11-46-5/h6-9,15-17,21-23,25,36,38H,10-14H2,1-5H3,(H,32,41)(H,33,39)(H,34,42)(H,35,43)(H,37,40)(H,44,45)/t16-,17-,21+,22+,23+,25+/m1/s1
InChIKeyJJVYWVFDXQYTMB-JWZWRZOCSA-N
MW676.79 g/mol
LogP-0.19
Rot. Bonds8

About (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-16-(3-methoxypropanoylamino)-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid

(4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-16-(3-methoxypropanoylamino)-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid (PubChem CID 131918762) has the molecular formula C31H44N6O9S and a molecular weight of 676.79 g/mol. Its IUPAC name is (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-16-(3-methoxypropanoylamino)-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid.

Molecular Properties

Compound Name(4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-16-(3-methoxypropanoylamino)-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid
PubChem CID131918762
Molecular FormulaC31H44N6O9S
Molecular Weight676.79 g/mol
Exact Mass676.29
IUPAC Name(4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-16-(3-methoxypropanoylamino)-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid
SMILESCOCCC(=O)N[C@H]1Cc2c([nH]c3ccccc23)SC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C31H44N6O9S/c1-15(2)12-21-27(41)32-16(3)26(40)37-25(17(4)38)29(43)35-23(31(44)45)14-47-30-19(18-8-6-7-9-20(18)36-30)13-22(28(42)34-21)33-24(39)10-11-46-5/h6-9,15-17,21-23,25,36,38H,10-14H2,1-5H3,(H,32,41)(H,33,39)(H,34,42)(H,35,43)(H,37,40)(H,44,45)/t16-,17-,21+,22+,23+,25+/m1/s1
InChIKeyJJVYWVFDXQYTMB-JWZWRZOCSA-N
XLogP-0.19
TPSA228.05 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.79
LogP ≤ 5-0.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-16-(3-methoxypropanoylamino)-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid with MolForge

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Related Compounds

(4R,7S,10R,13S,16S)-16-(cyclopropanecarbonylamino)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid
CID 131940573
(4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-16-(3-pyrazin-2-ylpropanoylamino)-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid
CID 131919107
(4R,7S,10R,13S,16S)-16-[[2-(2,4-difluorophenyl)acetyl]amino]-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid
CID 131895366
(4R,7S,10R,13S,16S)-16-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid
CID 131927797
(1S,14S,18R,20S,23S,28S,31S,34S)-18-hydroxy-34-[(1R)-1-hydroxyethyl]-28-(2-hydroxypropyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone
CID 73356081
(3R,9S,12S,15S)-15-amino-12-[(2S)-butan-2-yl]-9-methyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid
CID 177419524
(1S,14S,18R,23S,28R,31R,34R)-28-[(2S)-3-amino-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone
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(1R,14S,18R,20R,23S,28R,31R,34S)-28-[(2S)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone
CID 122173131
acetic acid;1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 23724351
N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide
CID 155562027
N-[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]-N'-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]butanediamide
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Frequently Asked Questions

What is the IUPAC name of (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-16-(3-methoxypropanoylamino)-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid?
The IUPAC name of (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-16-(3-methoxypropanoylamino)-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid (CID 131918762) is (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-16-(3-methoxypropanoylamino)-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid.
What is the SMILES notation for (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-16-(3-methoxypropanoylamino)-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid?
The canonical SMILES for (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-16-(3-methoxypropanoylamino)-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid is COCCC(=O)N[C@H]1Cc2c([nH]c3ccccc23)SC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-16-(3-methoxypropanoylamino)-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid?
The InChIKey is JJVYWVFDXQYTMB-JWZWRZOCSA-N. The full InChI is InChI=1S/C31H44N6O9S/c1-15(2)12-21-27(41)32-16(3)26(40)37-25(17(4)38)29(43)35-23(31(44)45)14-47-30-19(18-8-6-7-9-20(18)36-30)13-22(28(42)34-21)33-24(39)10-11-46-5/h6-9,15-17,21-23,25,36,38H,10-14H2,1-5H3,(H,32,41)(H,33,39)(H,34,42)(H,35,43)(H,37,40)(H,44,45)/t16-,17-,21+,22+,23+,25+/m1/s1.
What are the key properties of (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-16-(3-methoxypropanoylamino)-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid?
(4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-16-(3-methoxypropanoylamino)-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid has a molecular weight of 676.79 g/mol, XLogP of -0.19, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-16-(3-methoxypropanoylamino)-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid is sourced from PubChem (CID 131918762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).