(3S)-3-[[5-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-42-(2-aminoethyl)-15-(2-amino-2-hydroxyethyl)-6-(aminomethyl)-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]acetyl]amino]-4-oxopentanoyl]amino]-4-oxohexadecanedioic acid

C112H166N22O28S — CID 160537308

About (3S)-3-[[5-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-42-(2-aminoethyl)-15-(2-amino-2-hydroxyethyl)-6-(aminomethyl)-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]acetyl]amino]-4-oxopentanoyl]amino]-4-oxohexadecanedioic acid

(3S)-3-[[5-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-42-(2-aminoethyl)-15-(2-amino-2-hydroxyethyl)-6-(aminomethyl)-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]acetyl]amino]-4-oxopentanoyl]amino]-4-oxohexadecanedioic acid (PubChem CID 160537308) has the molecular formula C112H166N22O28S and a molecular weight of 2300.75 g/mol. Its IUPAC name is (3S)-3-[[5-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-42-(2-aminoethyl)-15-(2-amino-2-hydroxyethyl)-6-(aminomethyl)-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]acetyl]amino]-4-oxopentanoyl]amino]-4-oxohexadecanedioic acid.

Molecular Properties

• Compound Name: (3S)-3-[[5-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-42-(2-aminoethyl)-15-(2-amino-2-hydroxyethyl)-6-(aminomethyl)-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]acetyl]amino]-4-oxopentanoyl]amino]-4-oxohexadecanedioic acid
• PubChem CID: 160537308
• Molecular Formula: C112H166N22O28S
• Molecular Weight: 2300.75 g/mol
• Exact Mass: 2299.20
• IUPAC Name: (3S)-3-[[5-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-42-(2-aminoethyl)-15-(2-amino-2-hydroxyethyl)-6-(aminomethyl)-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]acetyl]amino]-4-oxopentanoyl]amino]-4-oxohexadecanedioic 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)NCC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)CCCCCCCCCCCC(=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/C112H166N22O28S/c1-11-13-32-87-105(155)122-78(47-64(3)4)102(152)128-85(100(150)118-58-94(141)117-57-71(136)42-43-93(140)119-77(54-97(145)146)91(138)36-22-20-18-16-15-17-19-21-23-37-96(143)144)62-163-63-95(142)120-81(49-67-38-40-70(135)41-39-67)108(158)129(8)66(7)99(149)124-83(53-92(115)139)110(160)133-46-28-35-88(133)106(156)127-84(55-114)104(154)125-80(48-65(5)6)111(161)134-60-72(137)52-90(134)107(157)123-79(50-68-56-116-75-31-26-24-29-73(68)75)103(153)121-76(44-45-113)101(151)126-82(109(159)131(10)89(33-14-12-2)112(162)130(87)9)51-69-59-132(61-98(147)148)86-34-27-25-30-74(69)86/h24-27,29-31,34,38-41,56,59,64-66,72,76-85,87-90,92,116,135,137,139H,11-23,28,32-33,35-37,42-55,57-58,60-63,113-115H2,1-10H3,(H,117,141)(H,118,150)(H,119,140)(H,120,142)(H,121,153)(H,122,155)(H,123,157)(H,124,149)(H,125,154)(H,126,151)(H,127,156)(H,128,152)(H,143,144)(H,145,146)(H,147,148)/t66-,72+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,87-,88-,89-,90+,92?/m0/s1
• InChIKey: QWICHAFOPINXHQ-GXWGXJASSA-N
• XLogP: 0.44
• TPSA: 756.26 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 30
• Rotatable Bonds: 47
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2300.75
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-42-(2-aminoethyl)-15-(2-amino-2-hydroxyethyl)-6-(aminomethyl)-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]acetyl]amino]-4-oxopentanoyl]amino]-4-oxohexadecanedioic acid?

The IUPAC name of (3S)-3-[[5-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-42-(2-aminoethyl)-15-(2-amino-2-hydroxyethyl)-6-(aminomethyl)-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]acetyl]amino]-4-oxopentanoyl]amino]-4-oxohexadecanedioic acid (CID 160537308) is (3S)-3-[[5-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-42-(2-aminoethyl)-15-(2-amino-2-hydroxyethyl)-6-(aminomethyl)-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]acetyl]amino]-4-oxopentanoyl]amino]-4-oxohexadecanedioic acid.

What is the SMILES notation for (3S)-3-[[5-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-42-(2-aminoethyl)-15-(2-amino-2-hydroxyethyl)-6-(aminomethyl)-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]acetyl]amino]-4-oxopentanoyl]amino]-4-oxohexadecanedioic acid?

The canonical SMILES for (3S)-3-[[5-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-42-(2-aminoethyl)-15-(2-amino-2-hydroxyethyl)-6-(aminomethyl)-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]acetyl]amino]-4-oxopentanoyl]amino]-4-oxohexadecanedioic 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)NCC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)CCCCCCCCCCCC(=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 (3S)-3-[[5-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-42-(2-aminoethyl)-15-(2-amino-2-hydroxyethyl)-6-(aminomethyl)-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]acetyl]amino]-4-oxopentanoyl]amino]-4-oxohexadecanedioic acid?

The InChIKey is QWICHAFOPINXHQ-GXWGXJASSA-N. The full InChI is InChI=1S/C112H166N22O28S/c1-11-13-32-87-105(155)122-78(47-64(3)4)102(152)128-85(100(150)118-58-94(141)117-57-71(136)42-43-93(140)119-77(54-97(145)146)91(138)36-22-20-18-16-15-17-19-21-23-37-96(143)144)62-163-63-95(142)120-81(49-67-38-40-70(135)41-39-67)108(158)129(8)66(7)99(149)124-83(53-92(115)139)110(160)133-46-28-35-88(133)106(156)127-84(55-114)104(154)125-80(48-65(5)6)111(161)134-60-72(137)52-90(134)107(157)123-79(50-68-56-116-75-31-26-24-29-73(68)75)103(153)121-76(44-45-113)101(151)126-82(109(159)131(10)89(33-14-12-2)112(162)130(87)9)51-69-59-132(61-98(147)148)86-34-27-25-30-74(69)86/h24-27,29-31,34,38-41,56,59,64-66,72,76-85,87-90,92,116,135,137,139H,11-23,28,32-33,35-37,42-55,57-58,60-63,113-115H2,1-10H3,(H,117,141)(H,118,150)(H,119,140)(H,120,142)(H,121,153)(H,122,155)(H,123,157)(H,124,149)(H,125,154)(H,126,151)(H,127,156)(H,128,152)(H,143,144)(H,145,146)(H,147,148)/t66-,72+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,87-,88-,89-,90+,92?/m0/s1.

What are the key properties of (3S)-3-[[5-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-42-(2-aminoethyl)-15-(2-amino-2-hydroxyethyl)-6-(aminomethyl)-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]acetyl]amino]-4-oxopentanoyl]amino]-4-oxohexadecanedioic acid?

(3S)-3-[[5-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-42-(2-aminoethyl)-15-(2-amino-2-hydroxyethyl)-6-(aminomethyl)-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]acetyl]amino]-4-oxopentanoyl]amino]-4-oxohexadecanedioic acid has a molecular weight of 2300.75 g/mol, XLogP of 0.44, 47 rotatable bonds, 22 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-42-(2-aminoethyl)-15-(2-amino-2-hydroxyethyl)-6-(aminomethyl)-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]acetyl]amino]-4-oxopentanoyl]amino]-4-oxohexadecanedioic acid is sourced from PubChem (CID 160537308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).