(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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

C84H114N22O21S2 — CID 122178147

IUPAC(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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](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](NC(=O)[C@@H](NC(C)=O)[C@@H](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@@H](C)O)C(N)=O
InChIInChI=1S/C84H114N22O21S2/c1-43-70(115)97-57(35-48-17-9-6-10-18-48)75(120)104-64(79(124)100-61(39-52-27-31-54(112)32-28-52)77(122)105-67(45(3)108)80(125)95-55(69(86)114)23-15-33-91-83(87)88)42-129-128-41-63(103-76(121)60(38-51-25-29-53(111)30-26-51)102-81(126)68(46(4)109)106-82(127)66(44(2)107)94-47(5)110)78(123)96-56(24-16-34-92-84(89)90)71(116)98-58(36-49-19-11-7-12-20-49)73(118)99-59(37-50-21-13-8-14-22-50)74(119)101-62(40-65(85)113)72(117)93-43/h6-14,17-22,25-32,43-46,55-64,66-68,107-109,111-112H,15-16,23-24,33-42H2,1-5H3,(H2,85,113)(H2,86,114)(H,93,117)(H,94,110)(H,95,125)(H,96,123)(H,97,115)(H,98,116)(H,99,118)(H,100,124)(H,101,119)(H,102,126)(H,103,121)(H,104,120)(H,105,122)(H,106,127)(H4,87,88,91)(H4,89,90,92)/t43-,44+,45+,46+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,66-,67-,68-/m0/s1
InChIKeyCZAFJQFHVPEMKH-LXMWGWPASA-N
MW1832.10 g/mol
LogP-6.14
Rot. Bonds37

About (4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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 122178147) has the molecular formula C84H114N22O21S2 and a molecular weight of 1832.10 g/mol. Its IUPAC name is (4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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 CID122178147
Molecular FormulaC84H114N22O21S2
Molecular Weight1832.10 g/mol
Exact Mass1830.80
IUPAC Name(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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](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](NC(=O)[C@@H](NC(C)=O)[C@@H](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@@H](C)O)C(N)=O
InChIInChI=1S/C84H114N22O21S2/c1-43-70(115)97-57(35-48-17-9-6-10-18-48)75(120)104-64(79(124)100-61(39-52-27-31-54(112)32-28-52)77(122)105-67(45(3)108)80(125)95-55(69(86)114)23-15-33-91-83(87)88)42-129-128-41-63(103-76(121)60(38-51-25-29-53(111)30-26-51)102-81(126)68(46(4)109)106-82(127)66(44(2)107)94-47(5)110)78(123)96-56(24-16-34-92-84(89)90)71(116)98-58(36-49-19-11-7-12-20-49)73(118)99-59(37-50-21-13-8-14-22-50)74(119)101-62(40-65(85)113)72(117)93-43/h6-14,17-22,25-32,43-46,55-64,66-68,107-109,111-112H,15-16,23-24,33-42H2,1-5H3,(H2,85,113)(H2,86,114)(H,93,117)(H,94,110)(H,95,125)(H,96,123)(H,97,115)(H,98,116)(H,99,118)(H,100,124)(H,101,119)(H,102,126)(H,103,121)(H,104,120)(H,105,122)(H,106,127)(H4,87,88,91)(H4,89,90,92)/t43-,44+,45+,46+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,66-,67-,68-/m0/s1
InChIKeyCZAFJQFHVPEMKH-LXMWGWPASA-N
XLogP-6.14
TPSA718.53 Ų
H-Bond Donors27
H-Bond Acceptors25
Rotatable Bonds37
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001832.10
LogP ≤ 5-6.14
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1025

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,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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 122178147) is (4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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](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](NC(=O)[C@@H](NC(C)=O)[C@@H](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@@H](C)O)C(N)=O.
What is the InChIKey of (4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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 CZAFJQFHVPEMKH-LXMWGWPASA-N. The full InChI is InChI=1S/C84H114N22O21S2/c1-43-70(115)97-57(35-48-17-9-6-10-18-48)75(120)104-64(79(124)100-61(39-52-27-31-54(112)32-28-52)77(122)105-67(45(3)108)80(125)95-55(69(86)114)23-15-33-91-83(87)88)42-129-128-41-63(103-76(121)60(38-51-25-29-53(111)30-26-51)102-81(126)68(46(4)109)106-82(127)66(44(2)107)94-47(5)110)78(123)96-56(24-16-34-92-84(89)90)71(116)98-58(36-49-19-11-7-12-20-49)73(118)99-59(37-50-21-13-8-14-22-50)74(119)101-62(40-65(85)113)72(117)93-43/h6-14,17-22,25-32,43-46,55-64,66-68,107-109,111-112H,15-16,23-24,33-42H2,1-5H3,(H2,85,113)(H2,86,114)(H,93,117)(H,94,110)(H,95,125)(H,96,123)(H,97,115)(H,98,116)(H,99,118)(H,100,124)(H,101,119)(H,102,126)(H,103,121)(H,104,120)(H,105,122)(H,106,127)(H4,87,88,91)(H4,89,90,92)/t43-,44+,45+,46+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,66-,67-,68-/m0/s1.
What are the key properties of (4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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 1832.10 g/mol, XLogP of -6.14, 37 rotatable bonds, 27 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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 122178147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).