3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-ethylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-44-butan-2-yl-25-[7-(ethylamino)heptylcarbamoyl]-32,38-dihydroxy-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,35,40,43,46-decaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid

C90H150N22O22S4 — CID 123575685

About 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-ethylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-44-butan-2-yl-25-[7-(ethylamino)heptylcarbamoyl]-32,38-dihydroxy-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,35,40,43,46-decaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid

3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-ethylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-44-butan-2-yl-25-[7-(ethylamino)heptylcarbamoyl]-32,38-dihydroxy-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,35,40,43,46-decaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid (PubChem CID 123575685) has the molecular formula C90H150N22O22S4 and a molecular weight of 2020.59 g/mol. Its IUPAC name is 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-ethylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-44-butan-2-yl-25-[7-(ethylamino)heptylcarbamoyl]-32,38-dihydroxy-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,35,40,43,46-decaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-ethylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-44-butan-2-yl-25-[7-(ethylamino)heptylcarbamoyl]-32,38-dihydroxy-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,35,40,43,46-decaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid
• PubChem CID: 123575685
• Molecular Formula: C90H150N22O22S4
• Molecular Weight: 2020.59 g/mol
• Exact Mass: 2019.02
• IUPAC Name: 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-ethylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-44-butan-2-yl-25-[7-(ethylamino)heptylcarbamoyl]-32,38-dihydroxy-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,35,40,43,46-decaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid
• SMILES: CCNCCCCCCCNC(=O)C1CSC(C)C2NC(=O)CNC(=O)C3CSC(C)C(NC(=O)NC(=O)C(NC(=O)C(Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)C(CO)NC(=O)C(N)CSCC)C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)N3)C(C)SCC(NC(O)C(C(C)C)NC(=O)C(CC(C)C)NC2O)C(=O)NC(C)C(=O)N1
• InChI: InChI=1S/C90H150N22O22S4/c1-17-48(12)70-86(130)99-57(29-30-67(116)117)79(123)104-63-42-137-52(16)73(111-90(134)112-85(129)69(47(10)11)108-82(126)60(35-53-36-94-56-28-24-23-27-54(53)56)98-65(114)37-95-76(120)61(39-113)102-75(119)55(91)40-135-19-3)88(132)101-59(34-45(6)7)81(125)110-72(89(133)109-70)51(15)138-43-64-83(127)97-49(13)74(118)103-62(77(121)93-32-26-22-20-21-25-31-92-18-2)41-136-50(14)71(106-66(115)38-96-78(63)122)87(131)100-58(33-44(4)5)80(124)107-68(46(8)9)84(128)105-64/h23-24,27-28,36,44-52,55,57-64,68-73,84,87,92,94,100,105,113,128,131H,17-22,25-26,29-35,37-43,91H2,1-16H3,(H,93,121)(H,95,120)(H,96,122)(H,97,127)(H,98,114)(H,99,130)(H,101,132)(H,102,119)(H,103,118)(H,104,123)(H,106,115)(H,107,124)(H,108,126)(H,109,133)(H,110,125)(H,116,117)(H2,111,112,129,134)
• InChIKey: GYWBEFSFYSKFMV-UHFFFAOYSA-N
• XLogP: -3.00
• TPSA: 670.59 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 29
• Rotatable Bonds: 37
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2020.59
LogP ≤ 5	-3.00
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-ethylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-44-butan-2-yl-25-[7-(ethylamino)heptylcarbamoyl]-32,38-dihydroxy-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,35,40,43,46-decaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid?

The IUPAC name of 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-ethylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-44-butan-2-yl-25-[7-(ethylamino)heptylcarbamoyl]-32,38-dihydroxy-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,35,40,43,46-decaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid (CID 123575685) is 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-ethylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-44-butan-2-yl-25-[7-(ethylamino)heptylcarbamoyl]-32,38-dihydroxy-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,35,40,43,46-decaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid.

What is the SMILES notation for 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-ethylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-44-butan-2-yl-25-[7-(ethylamino)heptylcarbamoyl]-32,38-dihydroxy-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,35,40,43,46-decaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid?

The canonical SMILES for 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-ethylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-44-butan-2-yl-25-[7-(ethylamino)heptylcarbamoyl]-32,38-dihydroxy-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,35,40,43,46-decaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid is CCNCCCCCCCNC(=O)C1CSC(C)C2NC(=O)CNC(=O)C3CSC(C)C(NC(=O)NC(=O)C(NC(=O)C(Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)C(CO)NC(=O)C(N)CSCC)C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)N3)C(C)SCC(NC(O)C(C(C)C)NC(=O)C(CC(C)C)NC2O)C(=O)NC(C)C(=O)N1.

What is the InChIKey of 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-ethylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-44-butan-2-yl-25-[7-(ethylamino)heptylcarbamoyl]-32,38-dihydroxy-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,35,40,43,46-decaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid?

The InChIKey is GYWBEFSFYSKFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H150N22O22S4/c1-17-48(12)70-86(130)99-57(29-30-67(116)117)79(123)104-63-42-137-52(16)73(111-90(134)112-85(129)69(47(10)11)108-82(126)60(35-53-36-94-56-28-24-23-27-54(53)56)98-65(114)37-95-76(120)61(39-113)102-75(119)55(91)40-135-19-3)88(132)101-59(34-45(6)7)81(125)110-72(89(133)109-70)51(15)138-43-64-83(127)97-49(13)74(118)103-62(77(121)93-32-26-22-20-21-25-31-92-18-2)41-136-50(14)71(106-66(115)38-96-78(63)122)87(131)100-58(33-44(4)5)80(124)107-68(46(8)9)84(128)105-64/h23-24,27-28,36,44-52,55,57-64,68-73,84,87,92,94,100,105,113,128,131H,17-22,25-26,29-35,37-43,91H2,1-16H3,(H,93,121)(H,95,120)(H,96,122)(H,97,127)(H,98,114)(H,99,130)(H,101,132)(H,102,119)(H,103,118)(H,104,123)(H,106,115)(H,107,124)(H,108,126)(H,109,133)(H,110,125)(H,116,117)(H2,111,112,129,134).

What are the key properties of 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-ethylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-44-butan-2-yl-25-[7-(ethylamino)heptylcarbamoyl]-32,38-dihydroxy-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,35,40,43,46-decaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid?

3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-ethylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-44-butan-2-yl-25-[7-(ethylamino)heptylcarbamoyl]-32,38-dihydroxy-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,35,40,43,46-decaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid has a molecular weight of 2020.59 g/mol, XLogP of -3.00, 37 rotatable bonds, 26 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-ethylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-44-butan-2-yl-25-[7-(ethylamino)heptylcarbamoyl]-32,38-dihydroxy-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,35,40,43,46-decaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid is sourced from PubChem (CID 123575685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).