3-[(7R,10S,13S,19S,25S,28R,31S,34S,37S,40S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-19,25,43-tris(3-carbamimidamidopropyl)-31-(carboxymethyl)-13,46-bis(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-10-methyl-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-34-propan-2-yl-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-37-yl]propanoic acid

C77H119N27O24S3 — CID 71457384

About 3-[(7R,10S,13S,19S,25S,28R,31S,34S,37S,40S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-19,25,43-tris(3-carbamimidamidopropyl)-31-(carboxymethyl)-13,46-bis(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-10-methyl-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-34-propan-2-yl-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-37-yl]propanoic acid

3-[(7R,10S,13S,19S,25S,28R,31S,34S,37S,40S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-19,25,43-tris(3-carbamimidamidopropyl)-31-(carboxymethyl)-13,46-bis(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-10-methyl-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-34-propan-2-yl-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-37-yl]propanoic acid (PubChem CID 71457384) has the molecular formula C77H119N27O24S3 and a molecular weight of 1903.16 g/mol. Its IUPAC name is 3-[(7R,10S,13S,19S,25S,28R,31S,34S,37S,40S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-19,25,43-tris(3-carbamimidamidopropyl)-31-(carboxymethyl)-13,46-bis(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-10-methyl-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-34-propan-2-yl-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-37-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(7R,10S,13S,19S,25S,28R,31S,34S,37S,40S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-19,25,43-tris(3-carbamimidamidopropyl)-31-(carboxymethyl)-13,46-bis(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-10-methyl-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-34-propan-2-yl-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-37-yl]propanoic acid
• PubChem CID: 71457384
• Molecular Formula: C77H119N27O24S3
• Molecular Weight: 1903.16 g/mol
• Exact Mass: 1901.81
• IUPAC Name: 3-[(7R,10S,13S,19S,25S,28R,31S,34S,37S,40S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-19,25,43-tris(3-carbamimidamidopropyl)-31-(carboxymethyl)-13,46-bis(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-10-methyl-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-34-propan-2-yl-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-37-yl]propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N2
• InChI: InChI=1S/C77H119N27O24S3/c1-36(2)60-74(128)99-49(24-59(113)114)69(123)103-54-35-131-32-42-21-40(30-129-33-52(65(119)89-25-55(79)108)102-62(116)38(4)92-70(124)50(28-105)94-57(110)27-90-63(117)44(8-5-17-86-75(80)81)93-56(109)26-91-64(118)45(95-72(54)126)9-6-18-87-76(82)83)20-41(22-42)31-130-34-53(101-61(115)37(3)78)73(127)100-51(29-106)71(125)96-46(10-7-19-88-77(84)85)66(120)98-48(23-39-11-13-43(107)14-12-39)68(122)97-47(67(121)104-60)15-16-58(111)112/h11-14,20-22,36-38,44-54,60,105-107H,5-10,15-19,23-35,78H2,1-4H3,(H2,79,108)(H,89,119)(H,90,117)(H,91,118)(H,92,124)(H,93,109)(H,94,110)(H,95,126)(H,96,125)(H,97,122)(H,98,120)(H,99,128)(H,100,127)(H,101,115)(H,102,116)(H,103,123)(H,104,121)(H,111,112)(H,113,114)(H4,80,81,86)(H4,82,83,87)(H4,84,85,88)/t37-,38-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,60-/m0/s1
• InChIKey: GHKVVMMWZMIMDK-UDZSBARMSA-N
• XLogP: -11.36
• TPSA: 855.70 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1903.16
LogP ≤ 5	-11.36
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	29

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 3-[(7R,10S,13S,19S,25S,28R,31S,34S,37S,40S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-19,25,43-tris(3-carbamimidamidopropyl)-31-(carboxymethyl)-13,46-bis(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-10-methyl-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-34-propan-2-yl-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-37-yl]propanoic acid?

The IUPAC name of 3-[(7R,10S,13S,19S,25S,28R,31S,34S,37S,40S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-19,25,43-tris(3-carbamimidamidopropyl)-31-(carboxymethyl)-13,46-bis(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-10-methyl-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-34-propan-2-yl-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-37-yl]propanoic acid (CID 71457384) is 3-[(7R,10S,13S,19S,25S,28R,31S,34S,37S,40S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-19,25,43-tris(3-carbamimidamidopropyl)-31-(carboxymethyl)-13,46-bis(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-10-methyl-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-34-propan-2-yl-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-37-yl]propanoic acid.

What is the SMILES notation for 3-[(7R,10S,13S,19S,25S,28R,31S,34S,37S,40S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-19,25,43-tris(3-carbamimidamidopropyl)-31-(carboxymethyl)-13,46-bis(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-10-methyl-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-34-propan-2-yl-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-37-yl]propanoic acid?

The canonical SMILES for 3-[(7R,10S,13S,19S,25S,28R,31S,34S,37S,40S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-19,25,43-tris(3-carbamimidamidopropyl)-31-(carboxymethyl)-13,46-bis(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-10-methyl-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-34-propan-2-yl-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-37-yl]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N2.

What is the InChIKey of 3-[(7R,10S,13S,19S,25S,28R,31S,34S,37S,40S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-19,25,43-tris(3-carbamimidamidopropyl)-31-(carboxymethyl)-13,46-bis(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-10-methyl-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-34-propan-2-yl-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-37-yl]propanoic acid?

The InChIKey is GHKVVMMWZMIMDK-UDZSBARMSA-N. The full InChI is InChI=1S/C77H119N27O24S3/c1-36(2)60-74(128)99-49(24-59(113)114)69(123)103-54-35-131-32-42-21-40(30-129-33-52(65(119)89-25-55(79)108)102-62(116)38(4)92-70(124)50(28-105)94-57(110)27-90-63(117)44(8-5-17-86-75(80)81)93-56(109)26-91-64(118)45(95-72(54)126)9-6-18-87-76(82)83)20-41(22-42)31-130-34-53(101-61(115)37(3)78)73(127)100-51(29-106)71(125)96-46(10-7-19-88-77(84)85)66(120)98-48(23-39-11-13-43(107)14-12-39)68(122)97-47(67(121)104-60)15-16-58(111)112/h11-14,20-22,36-38,44-54,60,105-107H,5-10,15-19,23-35,78H2,1-4H3,(H2,79,108)(H,89,119)(H,90,117)(H,91,118)(H,92,124)(H,93,109)(H,94,110)(H,95,126)(H,96,125)(H,97,122)(H,98,120)(H,99,128)(H,100,127)(H,101,115)(H,102,116)(H,103,123)(H,104,121)(H,111,112)(H,113,114)(H4,80,81,86)(H4,82,83,87)(H4,84,85,88)/t37-,38-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,60-/m0/s1.

What are the key properties of 3-[(7R,10S,13S,19S,25S,28R,31S,34S,37S,40S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-19,25,43-tris(3-carbamimidamidopropyl)-31-(carboxymethyl)-13,46-bis(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-10-methyl-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-34-propan-2-yl-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-37-yl]propanoic acid?

3-[(7R,10S,13S,19S,25S,28R,31S,34S,37S,40S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-19,25,43-tris(3-carbamimidamidopropyl)-31-(carboxymethyl)-13,46-bis(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-10-methyl-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-34-propan-2-yl-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-37-yl]propanoic acid has a molecular weight of 1903.16 g/mol, XLogP of -11.36, 27 rotatable bonds, 32 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7R,10S,13S,19S,25S,28R,31S,34S,37S,40S,43S,46S,49R)-7-[(2-amino-2-oxoethyl)carbamoyl]-49-[[(2S)-2-aminopropanoyl]amino]-19,25,43-tris(3-carbamimidamidopropyl)-31-(carboxymethyl)-13,46-bis(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-10-methyl-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-34-propan-2-yl-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-37-yl]propanoic acid is sourced from PubChem (CID 71457384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).