(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-(3-carbamimidamidopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide

C82H110N22O19S2 — CID 122178146

IUPAC(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-(3-carbamimidamidopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(N)=O
InChIInChI=1S/C82H110N22O19S2/c1-43(68(111)95-55(67(84)110)23-15-33-89-81(85)86)91-72(115)57(38-51-25-29-53(107)30-26-51)101-79(122)64-42-125-124-41-63(103-77(120)59(39-52-27-31-54(108)32-28-52)98-70(113)45(3)93-80(123)66(46(4)105)94-47(5)106)78(121)96-56(24-16-34-90-82(87)88)71(114)99-60(36-49-19-11-7-12-20-49)74(117)100-61(37-50-21-13-8-14-22-50)75(118)102-62(40-65(83)109)73(116)92-44(2)69(112)97-58(76(119)104-64)35-48-17-9-6-10-18-48/h6-14,17-22,25-32,43-46,55-64,66,105,107-108H,15-16,23-24,33-42H2,1-5H3,(H2,83,109)(H2,84,110)(H,91,115)(H,92,116)(H,93,123)(H,94,106)(H,95,111)(H,96,121)(H,97,112)(H,98,113)(H,99,114)(H,100,117)(H,101,122)(H,102,118)(H,103,120)(H,104,119)(H4,85,86,89)(H4,87,88,90)/t43-,44-,45-,46+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,66-/m0/s1
InChIKeyHUXCMOSLMQJMGG-IJXJEDSYSA-N
MW1772.05 g/mol
LogP-4.86
Rot. Bonds35

About (4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-(3-carbamimidamidopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide

(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-(3-carbamimidamidopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide (PubChem CID 122178146) has the molecular formula C82H110N22O19S2 and a molecular weight of 1772.05 g/mol. Its IUPAC name is (4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-(3-carbamimidamidopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide.

Molecular Properties

Compound Name(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-(3-carbamimidamidopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide
PubChem CID122178146
Molecular FormulaC82H110N22O19S2
Molecular Weight1772.05 g/mol
Exact Mass1770.78
IUPAC Name(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-(3-carbamimidamidopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(N)=O
InChIInChI=1S/C82H110N22O19S2/c1-43(68(111)95-55(67(84)110)23-15-33-89-81(85)86)91-72(115)57(38-51-25-29-53(107)30-26-51)101-79(122)64-42-125-124-41-63(103-77(120)59(39-52-27-31-54(108)32-28-52)98-70(113)45(3)93-80(123)66(46(4)105)94-47(5)106)78(121)96-56(24-16-34-90-82(87)88)71(114)99-60(36-49-19-11-7-12-20-49)74(117)100-61(37-50-21-13-8-14-22-50)75(118)102-62(40-65(83)109)73(116)92-44(2)69(112)97-58(76(119)104-64)35-48-17-9-6-10-18-48/h6-14,17-22,25-32,43-46,55-64,66,105,107-108H,15-16,23-24,33-42H2,1-5H3,(H2,83,109)(H2,84,110)(H,91,115)(H,92,116)(H,93,123)(H,94,106)(H,95,111)(H,96,121)(H,97,112)(H,98,113)(H,99,114)(H,100,117)(H,101,122)(H,102,118)(H,103,120)(H,104,119)(H4,85,86,89)(H4,87,88,90)/t43-,44-,45-,46+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,66-/m0/s1
InChIKeyHUXCMOSLMQJMGG-IJXJEDSYSA-N
XLogP-4.86
TPSA678.07 Ų
H-Bond Donors25
H-Bond Acceptors23
Rotatable Bonds35
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001772.05
LogP ≤ 5-4.86
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1023

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'}

Analyze (4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-(3-carbamimidamidopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-(3-carbamimidamidopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide?
The IUPAC name of (4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-(3-carbamimidamidopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide (CID 122178146) is (4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-(3-carbamimidamidopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide.
What is the SMILES notation for (4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-(3-carbamimidamidopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide?
The canonical SMILES for (4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-(3-carbamimidamidopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(N)=O.
What is the InChIKey of (4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-(3-carbamimidamidopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide?
The InChIKey is HUXCMOSLMQJMGG-IJXJEDSYSA-N. The full InChI is InChI=1S/C82H110N22O19S2/c1-43(68(111)95-55(67(84)110)23-15-33-89-81(85)86)91-72(115)57(38-51-25-29-53(107)30-26-51)101-79(122)64-42-125-124-41-63(103-77(120)59(39-52-27-31-54(108)32-28-52)98-70(113)45(3)93-80(123)66(46(4)105)94-47(5)106)78(121)96-56(24-16-34-90-82(87)88)71(114)99-60(36-49-19-11-7-12-20-49)74(117)100-61(37-50-21-13-8-14-22-50)75(118)102-62(40-65(83)109)73(116)92-44(2)69(112)97-58(76(119)104-64)35-48-17-9-6-10-18-48/h6-14,17-22,25-32,43-46,55-64,66,105,107-108H,15-16,23-24,33-42H2,1-5H3,(H2,83,109)(H2,84,110)(H,91,115)(H,92,116)(H,93,123)(H,94,106)(H,95,111)(H,96,121)(H,97,112)(H,98,113)(H,99,114)(H,100,117)(H,101,122)(H,102,118)(H,103,120)(H,104,119)(H4,85,86,89)(H4,87,88,90)/t43-,44-,45-,46+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,66-/m0/s1.
What are the key properties of (4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-(3-carbamimidamidopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide?
(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-(3-carbamimidamidopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide has a molecular weight of 1772.05 g/mol, XLogP of -4.86, 35 rotatable bonds, 25 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-(3-carbamimidamidopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide is sourced from PubChem (CID 122178146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).