(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-6-ethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-[1-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid

C111H156FN23O27S — CID 158667027

About (2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-6-ethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-[1-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid

(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-6-ethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-[1-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid (PubChem CID 158667027) has the molecular formula C111H156FN23O27S and a molecular weight of 2294.67 g/mol. Its IUPAC name is (2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-6-ethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-[1-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-6-ethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-[1-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid
• PubChem CID: 158667027
• Molecular Formula: C111H156FN23O27S
• Molecular Weight: 2294.67 g/mol
• Exact Mass: 2293.13
• IUPAC Name: (2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-6-ethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-[1-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic 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)N[C@@H](Cc2cn(CCOCCOCCOCCOc3cccnc3[18F])nn2)C(=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](CC)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[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/C111H156FN23O27S/c1-12-15-26-87-104(150)122-79(47-64(4)5)103(149)126-85(100(146)117-57-94(140)119-84(111(157)158)53-71-59-133(128-127-71)39-40-159-41-42-160-43-44-161-45-46-162-92-30-21-37-115-97(92)112)62-163-63-95(141)118-81(49-67-31-33-72(136)34-32-67)106(152)129(9)66(8)98(144)123-83(55-93(114)139)108(154)134-38-22-29-88(134)105(151)120-76(14-3)101(147)124-80(48-65(6)7)109(155)135-60-73(137)54-90(135)91(138)52-68(50-69-56-116-77-25-19-17-23-74(69)77)99(145)121-78(35-36-113)102(148)125-82(107(153)131(11)89(27-16-13-2)110(156)130(87)10)51-70-58-132(61-96(142)143)86-28-20-18-24-75(70)86/h17-21,23-25,28,30-34,37,56,58-59,64-66,68,73,76,78-85,87-90,116,136-137H,12-16,22,26-27,29,35-36,38-55,57,60-63,113H2,1-11H3,(H2,114,139)(H,117,146)(H,118,141)(H,119,140)(H,120,151)(H,121,145)(H,122,150)(H,123,144)(H,124,147)(H,125,148)(H,126,149)(H,142,143)(H,157,158)/t66-,68+,73+,76-,78-,79-,80-,81-,82-,83-,84-,85-,87-,88-,89-,90-/m0/s1/i112-1
• InChIKey: IDMGGCBGVGCCIH-FXNRNTDNSA-N
• XLogP: 0.88
• TPSA: 695.03 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 43
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2294.67
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-6-ethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-[1-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid?

The IUPAC name of (2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-6-ethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-[1-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid (CID 158667027) is (2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-6-ethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-[1-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-6-ethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-[1-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-6-ethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-[1-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic 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)N[C@@H](Cc2cn(CCOCCOCCOCCOc3cccnc3[18F])nn2)C(=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](CC)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[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 (2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-6-ethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-[1-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid?

The InChIKey is IDMGGCBGVGCCIH-FXNRNTDNSA-N. The full InChI is InChI=1S/C111H156FN23O27S/c1-12-15-26-87-104(150)122-79(47-64(4)5)103(149)126-85(100(146)117-57-94(140)119-84(111(157)158)53-71-59-133(128-127-71)39-40-159-41-42-160-43-44-161-45-46-162-92-30-21-37-115-97(92)112)62-163-63-95(141)118-81(49-67-31-33-72(136)34-32-67)106(152)129(9)66(8)98(144)123-83(55-93(114)139)108(154)134-38-22-29-88(134)105(151)120-76(14-3)101(147)124-80(48-65(6)7)109(155)135-60-73(137)54-90(135)91(138)52-68(50-69-56-116-77-25-19-17-23-74(69)77)99(145)121-78(35-36-113)102(148)125-82(107(153)131(11)89(27-16-13-2)110(156)130(87)10)51-70-58-132(61-96(142)143)86-28-20-18-24-75(70)86/h17-21,23-25,28,30-34,37,56,58-59,64-66,68,73,76,78-85,87-90,116,136-137H,12-16,22,26-27,29,35-36,38-55,57,60-63,113H2,1-11H3,(H2,114,139)(H,117,146)(H,118,141)(H,119,140)(H,120,151)(H,121,145)(H,122,150)(H,123,144)(H,124,147)(H,125,148)(H,126,149)(H,142,143)(H,157,158)/t66-,68+,73+,76-,78-,79-,80-,81-,82-,83-,84-,85-,87-,88-,89-,90-/m0/s1/i112-1.

What are the key properties of (2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-6-ethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-[1-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid?

(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-6-ethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-[1-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid has a molecular weight of 2294.67 g/mol, XLogP of 0.88, 43 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-6-ethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-[1-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 158667027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).