2-[(7R,10S,16S,19S,22S,25S,28R,31S,37S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-10,16-dibenzyl-43-(3-carbamimidamidopropyl)-19-(carboxymethyl)-25,46-bis[(1S)-1-hydroxyethyl]-37-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-5,51,56-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44,47-tetradecazatricyclo[26.26.3.13,53]octapentaconta-1(54),2,53(58)-trien-31-yl]acetic acid

C81H109N21O25S3 — CID 52943169

About 2-[(7R,10S,16S,19S,22S,25S,28R,31S,37S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-10,16-dibenzyl-43-(3-carbamimidamidopropyl)-19-(carboxymethyl)-25,46-bis[(1S)-1-hydroxyethyl]-37-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-5,51,56-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44,47-tetradecazatricyclo[26.26.3.13,53]octapentaconta-1(54),2,53(58)-trien-31-yl]acetic acid

2-[(7R,10S,16S,19S,22S,25S,28R,31S,37S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-10,16-dibenzyl-43-(3-carbamimidamidopropyl)-19-(carboxymethyl)-25,46-bis[(1S)-1-hydroxyethyl]-37-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-5,51,56-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44,47-tetradecazatricyclo[26.26.3.13,53]octapentaconta-1(54),2,53(58)-trien-31-yl]acetic acid (PubChem CID 52943169) has the molecular formula C81H109N21O25S3 and a molecular weight of 1873.09 g/mol. Its IUPAC name is 2-[(7R,10S,16S,19S,22S,25S,28R,31S,37S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-10,16-dibenzyl-43-(3-carbamimidamidopropyl)-19-(carboxymethyl)-25,46-bis[(1S)-1-hydroxyethyl]-37-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-5,51,56-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44,47-tetradecazatricyclo[26.26.3.13,53]octapentaconta-1(54),2,53(58)-trien-31-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(7R,10S,16S,19S,22S,25S,28R,31S,37S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-10,16-dibenzyl-43-(3-carbamimidamidopropyl)-19-(carboxymethyl)-25,46-bis[(1S)-1-hydroxyethyl]-37-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-5,51,56-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44,47-tetradecazatricyclo[26.26.3.13,53]octapentaconta-1(54),2,53(58)-trien-31-yl]acetic acid
• PubChem CID: 52943169
• Molecular Formula: C81H109N21O25S3
• Molecular Weight: 1873.09 g/mol
• Exact Mass: 1871.71
• IUPAC Name: 2-[(7R,10S,16S,19S,22S,25S,28R,31S,37S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-10,16-dibenzyl-43-(3-carbamimidamidopropyl)-19-(carboxymethyl)-25,46-bis[(1S)-1-hydroxyethyl]-37-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-5,51,56-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44,47-tetradecazatricyclo[26.26.3.13,53]octapentaconta-1(54),2,53(58)-trien-31-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC1=O)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(N)=O)CSC3
• InChI: InChI=1S/C81H109N21O25S3/c1-40(82)68(115)98-58-38-129-35-47-21-46-22-48(23-47)36-130-39-59(100-75(122)54(27-64(111)112)92-62(109)31-90-71(118)56(33-103)93-63(110)32-88-69(116)50(15-10-20-86-81(84)85)94-79(126)66(41(2)104)101-77(58)124)78(125)102-67(42(3)105)80(127)97-53(26-45-16-18-49(106)19-17-45)74(121)96-55(28-65(113)114)76(123)95-51(24-43-11-6-4-7-12-43)70(117)89-30-61(108)91-52(25-44-13-8-5-9-14-44)73(120)99-57(37-128-34-46)72(119)87-29-60(83)107/h4-9,11-14,16-19,21-23,40-42,50-59,66-67,103-106H,10,15,20,24-39,82H2,1-3H3,(H2,83,107)(H,87,119)(H,88,116)(H,89,117)(H,90,118)(H,91,108)(H,92,109)(H,93,110)(H,94,126)(H,95,123)(H,96,121)(H,97,127)(H,98,115)(H,99,120)(H,100,122)(H,101,124)(H,102,125)(H,111,112)(H,113,114)(H4,84,85,86)/t40-,41-,42-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,66-,67-/m0/s1
• InChIKey: LYLCWUBQELRDMQ-HDHYCUBJSA-N
• XLogP: -9.07
• TPSA: 752.13 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1873.09
LogP ≤ 5	-9.07
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7R,10S,16S,19S,22S,25S,28R,31S,37S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-10,16-dibenzyl-43-(3-carbamimidamidopropyl)-19-(carboxymethyl)-25,46-bis[(1S)-1-hydroxyethyl]-37-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-5,51,56-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44,47-tetradecazatricyclo[26.26.3.13,53]octapentaconta-1(54),2,53(58)-trien-31-yl]acetic acid?

The IUPAC name of 2-[(7R,10S,16S,19S,22S,25S,28R,31S,37S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-10,16-dibenzyl-43-(3-carbamimidamidopropyl)-19-(carboxymethyl)-25,46-bis[(1S)-1-hydroxyethyl]-37-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-5,51,56-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44,47-tetradecazatricyclo[26.26.3.13,53]octapentaconta-1(54),2,53(58)-trien-31-yl]acetic acid (CID 52943169) is 2-[(7R,10S,16S,19S,22S,25S,28R,31S,37S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-10,16-dibenzyl-43-(3-carbamimidamidopropyl)-19-(carboxymethyl)-25,46-bis[(1S)-1-hydroxyethyl]-37-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-5,51,56-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44,47-tetradecazatricyclo[26.26.3.13,53]octapentaconta-1(54),2,53(58)-trien-31-yl]acetic acid.

What is the SMILES notation for 2-[(7R,10S,16S,19S,22S,25S,28R,31S,37S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-10,16-dibenzyl-43-(3-carbamimidamidopropyl)-19-(carboxymethyl)-25,46-bis[(1S)-1-hydroxyethyl]-37-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-5,51,56-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44,47-tetradecazatricyclo[26.26.3.13,53]octapentaconta-1(54),2,53(58)-trien-31-yl]acetic acid?

The canonical SMILES for 2-[(7R,10S,16S,19S,22S,25S,28R,31S,37S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-10,16-dibenzyl-43-(3-carbamimidamidopropyl)-19-(carboxymethyl)-25,46-bis[(1S)-1-hydroxyethyl]-37-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-5,51,56-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44,47-tetradecazatricyclo[26.26.3.13,53]octapentaconta-1(54),2,53(58)-trien-31-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC1=O)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(N)=O)CSC3.

What is the InChIKey of 2-[(7R,10S,16S,19S,22S,25S,28R,31S,37S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-10,16-dibenzyl-43-(3-carbamimidamidopropyl)-19-(carboxymethyl)-25,46-bis[(1S)-1-hydroxyethyl]-37-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-5,51,56-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44,47-tetradecazatricyclo[26.26.3.13,53]octapentaconta-1(54),2,53(58)-trien-31-yl]acetic acid?

The InChIKey is LYLCWUBQELRDMQ-HDHYCUBJSA-N. The full InChI is InChI=1S/C81H109N21O25S3/c1-40(82)68(115)98-58-38-129-35-47-21-46-22-48(23-47)36-130-39-59(100-75(122)54(27-64(111)112)92-62(109)31-90-71(118)56(33-103)93-63(110)32-88-69(116)50(15-10-20-86-81(84)85)94-79(126)66(41(2)104)101-77(58)124)78(125)102-67(42(3)105)80(127)97-53(26-45-16-18-49(106)19-17-45)74(121)96-55(28-65(113)114)76(123)95-51(24-43-11-6-4-7-12-43)70(117)89-30-61(108)91-52(25-44-13-8-5-9-14-44)73(120)99-57(37-128-34-46)72(119)87-29-60(83)107/h4-9,11-14,16-19,21-23,40-42,50-59,66-67,103-106H,10,15,20,24-39,82H2,1-3H3,(H2,83,107)(H,87,119)(H,88,116)(H,89,117)(H,90,118)(H,91,108)(H,92,109)(H,93,110)(H,94,126)(H,95,123)(H,96,121)(H,97,127)(H,98,115)(H,99,120)(H,100,122)(H,101,124)(H,102,125)(H,111,112)(H,113,114)(H4,84,85,86)/t40-,41-,42-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,66-,67-/m0/s1.

What are the key properties of 2-[(7R,10S,16S,19S,22S,25S,28R,31S,37S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-10,16-dibenzyl-43-(3-carbamimidamidopropyl)-19-(carboxymethyl)-25,46-bis[(1S)-1-hydroxyethyl]-37-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-5,51,56-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44,47-tetradecazatricyclo[26.26.3.13,53]octapentaconta-1(54),2,53(58)-trien-31-yl]acetic acid?

2-[(7R,10S,16S,19S,22S,25S,28R,31S,37S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-10,16-dibenzyl-43-(3-carbamimidamidopropyl)-19-(carboxymethyl)-25,46-bis[(1S)-1-hydroxyethyl]-37-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-5,51,56-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44,47-tetradecazatricyclo[26.26.3.13,53]octapentaconta-1(54),2,53(58)-trien-31-yl]acetic acid has a molecular weight of 1873.09 g/mol, XLogP of -9.07, 22 rotatable bonds, 27 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7R,10S,16S,19S,22S,25S,28R,31S,37S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-10,16-dibenzyl-43-(3-carbamimidamidopropyl)-19-(carboxymethyl)-25,46-bis[(1S)-1-hydroxyethyl]-37-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-5,51,56-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44,47-tetradecazatricyclo[26.26.3.13,53]octapentaconta-1(54),2,53(58)-trien-31-yl]acetic acid is sourced from PubChem (CID 52943169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).