(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-(undecanoylamino)hexanoic acid

C119H182N22O32S — CID 146527848

About (2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-(undecanoylamino)hexanoic acid

(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-(undecanoylamino)hexanoic acid (PubChem CID 146527848) has the molecular formula C119H182N22O32S and a molecular weight of 2464.95 g/mol. Its IUPAC name is (2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-(undecanoylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-(undecanoylamino)hexanoic acid
• PubChem CID: 146527848
• Molecular Formula: C119H182N22O32S
• Molecular Weight: 2464.95 g/mol
• Exact Mass: 2463.30
• IUPAC Name: (2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-(undecanoylamino)hexanoic acid
• SMILES: CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)NC(CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)O
• InChI: InChI=1S/C119H182N22O32S/c1-10-13-16-17-18-19-20-21-37-101(147)123-45-27-26-32-85(119(166)167)126-102(148)44-48-168-50-52-170-54-56-172-58-59-173-57-55-171-53-51-169-49-46-124-106(153)93-72-174-73-103(149)127-88(61-76-38-40-79(143)41-39-76)114(161)136(7)75(6)105(152)131-90(65-100(122)146)117(164)140-47-28-36-96(140)112(159)133-91(66-120)109(156)128-84(42-43-99(121)145)116(163)141-69-80(144)64-98(141)113(160)130-87(62-77-67-125-83-31-24-22-29-81(77)83)108(155)134-92(71-142)110(157)132-89(63-78-68-139(70-104(150)151)94-35-25-23-30-82(78)94)115(162)138(9)97(34-15-12-3)118(165)137(8)95(33-14-11-2)111(158)129-86(60-74(4)5)107(154)135-93/h22-25,29-31,35,38-41,67-68,74-75,80,84-93,95-98,125,142-144H,10-21,26-28,32-34,36-37,42-66,69-73,120H2,1-9H3,(H2,121,145)(H2,122,146)(H,123,147)(H,124,153)(H,126,148)(H,127,149)(H,128,156)(H,129,158)(H,130,160)(H,131,152)(H,132,157)(H,133,159)(H,134,155)(H,135,154)(H,150,151)(H,166,167)/t75-,80+,84-,85-,86-,87-,88-,89-,90?,91-,92-,93-,95-,96-,97-,98+/m0/s1
• InChIKey: FMGJPUPWFLOILD-GORGKUFZSA-N
• XLogP: 0.02
• TPSA: 774.34 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 33
• Rotatable Bonds: 61
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2464.95
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-(undecanoylamino)hexanoic acid?

The IUPAC name of (2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-(undecanoylamino)hexanoic acid (CID 146527848) is (2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-(undecanoylamino)hexanoic acid.

What is the SMILES notation for (2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-(undecanoylamino)hexanoic acid?

The canonical SMILES for (2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-(undecanoylamino)hexanoic acid is CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)NC(CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)O.

What is the InChIKey of (2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-(undecanoylamino)hexanoic acid?

The InChIKey is FMGJPUPWFLOILD-GORGKUFZSA-N. The full InChI is InChI=1S/C119H182N22O32S/c1-10-13-16-17-18-19-20-21-37-101(147)123-45-27-26-32-85(119(166)167)126-102(148)44-48-168-50-52-170-54-56-172-58-59-173-57-55-171-53-51-169-49-46-124-106(153)93-72-174-73-103(149)127-88(61-76-38-40-79(143)41-39-76)114(161)136(7)75(6)105(152)131-90(65-100(122)146)117(164)140-47-28-36-96(140)112(159)133-91(66-120)109(156)128-84(42-43-99(121)145)116(163)141-69-80(144)64-98(141)113(160)130-87(62-77-67-125-83-31-24-22-29-81(77)83)108(155)134-92(71-142)110(157)132-89(63-78-68-139(70-104(150)151)94-35-25-23-30-82(78)94)115(162)138(9)97(34-15-12-3)118(165)137(8)95(33-14-11-2)111(158)129-86(60-74(4)5)107(154)135-93/h22-25,29-31,35,38-41,67-68,74-75,80,84-93,95-98,125,142-144H,10-21,26-28,32-34,36-37,42-66,69-73,120H2,1-9H3,(H2,121,145)(H2,122,146)(H,123,147)(H,124,153)(H,126,148)(H,127,149)(H,128,156)(H,129,158)(H,130,160)(H,131,152)(H,132,157)(H,133,159)(H,134,155)(H,135,154)(H,150,151)(H,166,167)/t75-,80+,84-,85-,86-,87-,88-,89-,90?,91-,92-,93-,95-,96-,97-,98+/m0/s1.

What are the key properties of (2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-(undecanoylamino)hexanoic acid?

(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-(undecanoylamino)hexanoic acid has a molecular weight of 2464.95 g/mol, XLogP of 0.02, 61 rotatable bonds, 21 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-(undecanoylamino)hexanoic acid is sourced from PubChem (CID 146527848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).