5-[[8-[[(2S,5S)-7-carboxy-5-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C73H83ClN6O18S3 — CID 160720172

IUPAC5-[[8-[[(2S,5S)-7-carboxy-5-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(C)C[C@@H]1CC(=O)CNC(=O)[C@H](Cc2ccc(O)c(Cl)c2)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCCCCC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)CSSC[C@@H](C)NC1=O
InChIInChI=1S/C73H83ClN6O18S3/c1-39(2)24-44-28-50(84)35-75-69(92)45(25-42-12-22-60(86)56(74)26-42)30-62(88)59-32-51(85)36-80(59)72(95)58(38-101-100-37-40(3)76-71(44)94)79-70(93)43(13-23-67(90)91)29-61(87)57(27-41-10-15-47(81)16-11-41)78-65(89)8-6-4-5-7-9-66(99)77-46-14-19-52(55(31-46)73(96)97)68-53-20-17-48(82)33-63(53)98-64-34-49(83)18-21-54(64)68/h10-12,14-22,26,31,33-34,39-40,43-45,51,57-59,81-82,85-86H,4-9,13,23-25,27-30,32,35-38H2,1-3H3,(H,75,92)(H,76,94)(H,77,99)(H,78,89)(H,79,93)(H,90,91)(H,96,97)/t40-,43+,44-,45-,51-,57+,58+,59+/m1/s1
InChIKeyUGODQDBKUGXMJZ-INGRZSSPSA-N
MW1464.14 g/mol
LogP9.18
Rot. Bonds25

About 5-[[8-[[(2S,5S)-7-carboxy-5-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[8-[[(2S,5S)-7-carboxy-5-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 160720172) has the molecular formula C73H83ClN6O18S3 and a molecular weight of 1464.14 g/mol. Its IUPAC name is 5-[[8-[[(2S,5S)-7-carboxy-5-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[8-[[(2S,5S)-7-carboxy-5-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID160720172
Molecular FormulaC73H83ClN6O18S3
Molecular Weight1464.14 g/mol
Exact Mass1462.46
IUPAC Name5-[[8-[[(2S,5S)-7-carboxy-5-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(C)C[C@@H]1CC(=O)CNC(=O)[C@H](Cc2ccc(O)c(Cl)c2)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCCCCC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)CSSC[C@@H](C)NC1=O
InChIInChI=1S/C73H83ClN6O18S3/c1-39(2)24-44-28-50(84)35-75-69(92)45(25-42-12-22-60(86)56(74)26-42)30-62(88)59-32-51(85)36-80(59)72(95)58(38-101-100-37-40(3)76-71(44)94)79-70(93)43(13-23-67(90)91)29-61(87)57(27-41-10-15-47(81)16-11-41)78-65(89)8-6-4-5-7-9-66(99)77-46-14-19-52(55(31-46)73(96)97)68-53-20-17-48(82)33-63(53)98-64-34-49(83)18-21-54(64)68/h10-12,14-22,26,31,33-34,39-40,43-45,51,57-59,81-82,85-86H,4-9,13,23-25,27-30,32,35-38H2,1-3H3,(H,75,92)(H,76,94)(H,77,99)(H,78,89)(H,79,93)(H,90,91)(H,96,97)/t40-,43+,44-,45-,51-,57+,58+,59+/m1/s1
InChIKeyUGODQDBKUGXMJZ-INGRZSSPSA-N
XLogP9.18
TPSA385.68 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001464.14
LogP ≤ 59.18
H-Bond Donors ≤ 511
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[[8-[[(2S,5S)-7-carboxy-5-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[8-[[(2S,5S)-7-carboxy-5-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[8-[[(2S,5S)-7-carboxy-5-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 160720172) is 5-[[8-[[(2S,5S)-7-carboxy-5-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[8-[[(2S,5S)-7-carboxy-5-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[8-[[(2S,5S)-7-carboxy-5-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(C)C[C@@H]1CC(=O)CNC(=O)[C@H](Cc2ccc(O)c(Cl)c2)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCCCCC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)CSSC[C@@H](C)NC1=O.
What is the InChIKey of 5-[[8-[[(2S,5S)-7-carboxy-5-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is UGODQDBKUGXMJZ-INGRZSSPSA-N. The full InChI is InChI=1S/C73H83ClN6O18S3/c1-39(2)24-44-28-50(84)35-75-69(92)45(25-42-12-22-60(86)56(74)26-42)30-62(88)59-32-51(85)36-80(59)72(95)58(38-101-100-37-40(3)76-71(44)94)79-70(93)43(13-23-67(90)91)29-61(87)57(27-41-10-15-47(81)16-11-41)78-65(89)8-6-4-5-7-9-66(99)77-46-14-19-52(55(31-46)73(96)97)68-53-20-17-48(82)33-63(53)98-64-34-49(83)18-21-54(64)68/h10-12,14-22,26,31,33-34,39-40,43-45,51,57-59,81-82,85-86H,4-9,13,23-25,27-30,32,35-38H2,1-3H3,(H,75,92)(H,76,94)(H,77,99)(H,78,89)(H,79,93)(H,90,91)(H,96,97)/t40-,43+,44-,45-,51-,57+,58+,59+/m1/s1.
What are the key properties of 5-[[8-[[(2S,5S)-7-carboxy-5-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[8-[[(2S,5S)-7-carboxy-5-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1464.14 g/mol, XLogP of 9.18, 25 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[8-[[(2S,5S)-7-carboxy-5-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 160720172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).