2-[[21-[[2-[[4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-(1-hydroxyethyl)-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C79H112N22O30S6 — CID 171666701

About 2-[[21-[[2-[[4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-(1-hydroxyethyl)-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[21-[[2-[[4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-(1-hydroxyethyl)-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 171666701) has the molecular formula C79H112N22O30S6 and a molecular weight of 2042.29 g/mol. Its IUPAC name is 2-[[21-[[2-[[4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-(1-hydroxyethyl)-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[21-[[2-[[4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-(1-hydroxyethyl)-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 171666701
• Molecular Formula: C79H112N22O30S6
• Molecular Weight: 2042.29 g/mol
• Exact Mass: 2040.62
• IUPAC Name: 2-[[21-[[2-[[4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-(1-hydroxyethyl)-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(C)CC1NC(=O)C(CCC(=O)O)NC(=O)C2CSSCC3NC(=O)C(C)NC(=O)C4CCCN4C(=O)C(CC(N)=O)NC(=O)C(CSSCC(NC(=O)C(Cc4ccc(O)cc4)NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(=O)N2)NC(=O)C(CSSCC(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)NC(=O)CNC(=O)C(C(C)O)NC3=O)NC1=O
• InChI: InChI=1S/C79H112N22O30S6/c1-33(2)18-42-65(116)96-52-30-133-132-27-49(70(121)92-46(79(130)131)20-37-9-13-39(106)14-10-37)86-59(110)24-84-77(128)61(35(4)104)100-75(126)54-32-137-134-28-50(71(122)87-41(64(115)88-42)15-16-60(111)112)98-74(125)53(31-136-135-29-51(99-73(52)124)72(123)91-45(23-58(83)109)78(129)101-17-5-6-55(101)76(127)85-34(3)62(113)95-54)97-66(117)43(19-36-7-11-38(105)12-8-36)89-67(118)44(22-57(82)108)90-68(119)48(26-103)94-69(120)47(25-102)93-63(114)40(80)21-56(81)107/h7-14,33-35,40-55,61,102-106H,5-6,15-32,80H2,1-4H3,(H2,81,107)(H2,82,108)(H2,83,109)(H,84,128)(H,85,127)(H,86,110)(H,87,122)(H,88,115)(H,89,118)(H,90,119)(H,91,123)(H,92,121)(H,93,114)(H,94,120)(H,95,113)(H,96,116)(H,97,117)(H,98,125)(H,99,124)(H,100,126)(H,111,112)(H,130,131)
• InChIKey: ALQPDZQRJKSEQZ-UHFFFAOYSA-N
• XLogP: -11.73
• TPSA: 846.05 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 35
• Rotatable Bonds: 31
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2042.29
LogP ≤ 5	-11.73
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[21-[[2-[[4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-(1-hydroxyethyl)-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[21-[[2-[[4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-(1-hydroxyethyl)-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 171666701) is 2-[[21-[[2-[[4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-(1-hydroxyethyl)-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[21-[[2-[[4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-(1-hydroxyethyl)-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[21-[[2-[[4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-(1-hydroxyethyl)-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)CC1NC(=O)C(CCC(=O)O)NC(=O)C2CSSCC3NC(=O)C(C)NC(=O)C4CCCN4C(=O)C(CC(N)=O)NC(=O)C(CSSCC(NC(=O)C(Cc4ccc(O)cc4)NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(=O)N2)NC(=O)C(CSSCC(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)NC(=O)CNC(=O)C(C(C)O)NC3=O)NC1=O.

What is the InChIKey of 2-[[21-[[2-[[4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-(1-hydroxyethyl)-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is ALQPDZQRJKSEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H112N22O30S6/c1-33(2)18-42-65(116)96-52-30-133-132-27-49(70(121)92-46(79(130)131)20-37-9-13-39(106)14-10-37)86-59(110)24-84-77(128)61(35(4)104)100-75(126)54-32-137-134-28-50(71(122)87-41(64(115)88-42)15-16-60(111)112)98-74(125)53(31-136-135-29-51(99-73(52)124)72(123)91-45(23-58(83)109)78(129)101-17-5-6-55(101)76(127)85-34(3)62(113)95-54)97-66(117)43(19-36-7-11-38(105)12-8-36)89-67(118)44(22-57(82)108)90-68(119)48(26-103)94-69(120)47(25-102)93-63(114)40(80)21-56(81)107/h7-14,33-35,40-55,61,102-106H,5-6,15-32,80H2,1-4H3,(H2,81,107)(H2,82,108)(H2,83,109)(H,84,128)(H,85,127)(H,86,110)(H,87,122)(H,88,115)(H,89,118)(H,90,119)(H,91,123)(H,92,121)(H,93,114)(H,94,120)(H,95,113)(H,96,116)(H,97,117)(H,98,125)(H,99,124)(H,100,126)(H,111,112)(H,130,131).

What are the key properties of 2-[[21-[[2-[[4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-(1-hydroxyethyl)-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[21-[[2-[[4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-(1-hydroxyethyl)-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 2042.29 g/mol, XLogP of -11.73, 31 rotatable bonds, 28 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[21-[[2-[[4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-(1-hydroxyethyl)-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 171666701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).