13-[[(2S)-5-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]tridecanoic acid

C109H161N21O26S — CID 159988603

About 13-[[(2S)-5-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]tridecanoic acid

13-[[(2S)-5-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]tridecanoic acid (PubChem CID 159988603) has the molecular formula C109H161N21O26S and a molecular weight of 2213.67 g/mol. Its IUPAC name is 13-[[(2S)-5-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]tridecanoic acid.

Molecular Properties

• Compound Name: 13-[[(2S)-5-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]tridecanoic acid
• PubChem CID: 159988603
• Molecular Formula: C109H161N21O26S
• Molecular Weight: 2213.67 g/mol
• Exact Mass: 2212.16
• IUPAC Name: 13-[[(2S)-5-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]tridecanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)C[C@@H](CC(=O)O)C(=O)NCCCCCCCCCCCCC(=O)O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C109H161N21O26S/c1-11-13-33-86-102(149)118-77(46-63(3)4)99(146)124-84(97(144)115-57-71(132)49-67(52-93(138)139)96(143)113-44-28-22-20-18-16-15-17-19-21-23-37-92(136)137)61-157-62-91(135)116-80(48-66-38-40-70(131)41-39-66)105(152)125(8)65(7)95(142)120-82(54-90(112)134)107(154)129-45-29-36-87(129)103(150)123-83(55-111)101(148)121-79(47-64(5)6)108(155)130-59-72(133)53-89(130)104(151)119-78(50-68-56-114-75-32-26-24-30-73(68)75)100(147)117-76(42-43-110)98(145)122-81(106(153)127(10)88(34-14-12-2)109(156)126(86)9)51-69-58-128(60-94(140)141)85-35-27-25-31-74(69)85/h24-27,30-32,35,38-41,56,58,63-65,67,72,76-84,86-89,114,131,133H,11-23,28-29,33-34,36-37,42-55,57,59-62,110-111H2,1-10H3,(H2,112,134)(H,113,143)(H,115,144)(H,116,135)(H,117,147)(H,118,149)(H,119,151)(H,120,142)(H,121,148)(H,122,145)(H,123,150)(H,124,146)(H,136,137)(H,138,139)(H,140,141)/t65-,67-,72-,76-,77-,78-,79-,80-,81-,82-,83-,84-,86-,87+,88-,89-/m0/s1
• InChIKey: OGQOTEBFPVIXAO-CGFNBKCMSA-N
• XLogP: 1.82
• TPSA: 706.93 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 27
• Rotatable Bonds: 44
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2213.67
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[[(2S)-5-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]tridecanoic acid?

The IUPAC name of 13-[[(2S)-5-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]tridecanoic acid (CID 159988603) is 13-[[(2S)-5-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]tridecanoic acid.

What is the SMILES notation for 13-[[(2S)-5-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]tridecanoic acid?

The canonical SMILES for 13-[[(2S)-5-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]tridecanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)C[C@@H](CC(=O)O)C(=O)NCCCCCCCCCCCCC(=O)O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C.

What is the InChIKey of 13-[[(2S)-5-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]tridecanoic acid?

The InChIKey is OGQOTEBFPVIXAO-CGFNBKCMSA-N. The full InChI is InChI=1S/C109H161N21O26S/c1-11-13-33-86-102(149)118-77(46-63(3)4)99(146)124-84(97(144)115-57-71(132)49-67(52-93(138)139)96(143)113-44-28-22-20-18-16-15-17-19-21-23-37-92(136)137)61-157-62-91(135)116-80(48-66-38-40-70(131)41-39-66)105(152)125(8)65(7)95(142)120-82(54-90(112)134)107(154)129-45-29-36-87(129)103(150)123-83(55-111)101(148)121-79(47-64(5)6)108(155)130-59-72(133)53-89(130)104(151)119-78(50-68-56-114-75-32-26-24-30-73(68)75)100(147)117-76(42-43-110)98(145)122-81(106(153)127(10)88(34-14-12-2)109(156)126(86)9)51-69-58-128(60-94(140)141)85-35-27-25-31-74(69)85/h24-27,30-32,35,38-41,56,58,63-65,67,72,76-84,86-89,114,131,133H,11-23,28-29,33-34,36-37,42-55,57,59-62,110-111H2,1-10H3,(H2,112,134)(H,113,143)(H,115,144)(H,116,135)(H,117,147)(H,118,149)(H,119,151)(H,120,142)(H,121,148)(H,122,145)(H,123,150)(H,124,146)(H,136,137)(H,138,139)(H,140,141)/t65-,67-,72-,76-,77-,78-,79-,80-,81-,82-,83-,84-,86-,87+,88-,89-/m0/s1.

What are the key properties of 13-[[(2S)-5-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]tridecanoic acid?

13-[[(2S)-5-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]tridecanoic acid has a molecular weight of 2213.67 g/mol, XLogP of 1.82, 44 rotatable bonds, 20 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[[(2S)-5-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]tridecanoic acid is sourced from PubChem (CID 159988603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).