17-[[(2R)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,51R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-51-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(3-methylbutyl)-3-(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[46.4.0.09,13]dopentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]heptadecanoic acid

C114H172N22O26S — CID 146527674

About 17-[[(2R)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,51R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-51-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(3-methylbutyl)-3-(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[46.4.0.09,13]dopentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]heptadecanoic acid

17-[[(2R)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,51R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-51-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(3-methylbutyl)-3-(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[46.4.0.09,13]dopentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]heptadecanoic acid (PubChem CID 146527674) has the molecular formula C114H172N22O26S and a molecular weight of 2298.82 g/mol. Its IUPAC name is 17-[[(2R)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,51R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-51-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(3-methylbutyl)-3-(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[46.4.0.09,13]dopentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]heptadecanoic acid.

Molecular Properties

• Compound Name: 17-[[(2R)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,51R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-51-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(3-methylbutyl)-3-(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[46.4.0.09,13]dopentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]heptadecanoic acid
• PubChem CID: 146527674
• Molecular Formula: C114H172N22O26S
• Molecular Weight: 2298.82 g/mol
• Exact Mass: 2297.25
• IUPAC Name: 17-[[(2R)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,51R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-51-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(3-methylbutyl)-3-(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[46.4.0.09,13]dopentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]heptadecanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)NCCCCCCCCCCCCCCCCC(=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)CCC2C(=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/C114H172N22O26S/c1-11-13-37-90-107(155)124-79(48-42-68(3)4)103(151)130-88(102(150)120-62-95(140)121-82(59-98(144)145)101(149)118-52-32-26-24-22-20-18-16-15-17-19-21-23-25-27-41-97(142)143)66-163-67-96(141)122-84(55-71-43-45-74(137)46-44-71)110(158)131(8)70(7)100(148)126-86(58-94(117)139)112(160)135-53-33-40-91(135)108(156)129-87(60-116)106(154)127-83(54-69(5)6)113(161)136-64-75(138)47-49-92(136)109(157)125-81(56-72-61-119-78-36-30-28-34-76(72)78)105(153)123-80(50-51-115)104(152)128-85(111(159)133(10)93(38-14-12-2)114(162)132(90)9)57-73-63-134(65-99(146)147)89-39-31-29-35-77(73)89/h28-31,34-36,39,43-46,61,63,68-70,75,79-88,90-93,119,137-138H,11-27,32-33,37-38,40-42,47-60,62,64-67,115-116H2,1-10H3,(H2,117,139)(H,118,149)(H,120,150)(H,121,140)(H,122,141)(H,123,153)(H,124,155)(H,125,157)(H,126,148)(H,127,154)(H,128,152)(H,129,156)(H,130,151)(H,142,143)(H,144,145)(H,146,147)/t70-,75+,79-,80-,81-,82+,83-,84-,85-,86-,87-,88-,90-,91-,92?,93-/m0/s1
• InChIKey: DFPWUBGDNQQJRV-JLTWLCARSA-N
• XLogP: 3.07
• TPSA: 718.96 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 27
• Rotatable Bonds: 48
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2298.82
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	21
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 17-[[(2R)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,51R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-51-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(3-methylbutyl)-3-(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[46.4.0.09,13]dopentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]heptadecanoic acid?

The IUPAC name of 17-[[(2R)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,51R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-51-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(3-methylbutyl)-3-(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[46.4.0.09,13]dopentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]heptadecanoic acid (CID 146527674) is 17-[[(2R)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,51R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-51-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(3-methylbutyl)-3-(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[46.4.0.09,13]dopentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]heptadecanoic acid.

What is the SMILES notation for 17-[[(2R)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,51R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-51-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(3-methylbutyl)-3-(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[46.4.0.09,13]dopentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]heptadecanoic acid?

The canonical SMILES for 17-[[(2R)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,51R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-51-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(3-methylbutyl)-3-(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[46.4.0.09,13]dopentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]heptadecanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)NCCCCCCCCCCCCCCCCC(=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)CCC2C(=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 17-[[(2R)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,51R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-51-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(3-methylbutyl)-3-(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[46.4.0.09,13]dopentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]heptadecanoic acid?

The InChIKey is DFPWUBGDNQQJRV-JLTWLCARSA-N. The full InChI is InChI=1S/C114H172N22O26S/c1-11-13-37-90-107(155)124-79(48-42-68(3)4)103(151)130-88(102(150)120-62-95(140)121-82(59-98(144)145)101(149)118-52-32-26-24-22-20-18-16-15-17-19-21-23-25-27-41-97(142)143)66-163-67-96(141)122-84(55-71-43-45-74(137)46-44-71)110(158)131(8)70(7)100(148)126-86(58-94(117)139)112(160)135-53-33-40-91(135)108(156)129-87(60-116)106(154)127-83(54-69(5)6)113(161)136-64-75(138)47-49-92(136)109(157)125-81(56-72-61-119-78-36-30-28-34-76(72)78)105(153)123-80(50-51-115)104(152)128-85(111(159)133(10)93(38-14-12-2)114(162)132(90)9)57-73-63-134(65-99(146)147)89-39-31-29-35-77(73)89/h28-31,34-36,39,43-46,61,63,68-70,75,79-88,90-93,119,137-138H,11-27,32-33,37-38,40-42,47-60,62,64-67,115-116H2,1-10H3,(H2,117,139)(H,118,149)(H,120,150)(H,121,140)(H,122,141)(H,123,153)(H,124,155)(H,125,157)(H,126,148)(H,127,154)(H,128,152)(H,129,156)(H,130,151)(H,142,143)(H,144,145)(H,146,147)/t70-,75+,79-,80-,81-,82+,83-,84-,85-,86-,87-,88-,90-,91-,92?,93-/m0/s1.

What are the key properties of 17-[[(2R)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,51R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-51-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(3-methylbutyl)-3-(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[46.4.0.09,13]dopentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]heptadecanoic acid?

17-[[(2R)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,51R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-51-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(3-methylbutyl)-3-(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[46.4.0.09,13]dopentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]heptadecanoic acid has a molecular weight of 2298.82 g/mol, XLogP of 3.07, 48 rotatable bonds, 21 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[[(2R)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,51R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-51-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(3-methylbutyl)-3-(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[46.4.0.09,13]dopentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]heptadecanoic acid is sourced from PubChem (CID 146527674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).