(3S)-4-amino-3-[[(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]pent-4-ynoyl]amino]-4-oxobutanoic acid

C104H142N24O28S — CID 134383826

About (3S)-4-amino-3-[[(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]pent-4-ynoyl]amino]-4-oxobutanoic acid

(3S)-4-amino-3-[[(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]pent-4-ynoyl]amino]-4-oxobutanoic acid (PubChem CID 134383826) has the molecular formula C104H142N24O28S and a molecular weight of 2208.49 g/mol. Its IUPAC name is (3S)-4-amino-3-[[(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]pent-4-ynoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-amino-3-[[(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]pent-4-ynoyl]amino]-4-oxobutanoic acid
• PubChem CID: 134383826
• Molecular Formula: C104H142N24O28S
• Molecular Weight: 2208.49 g/mol
• Exact Mass: 2207.01
• IUPAC Name: (3S)-4-amino-3-[[(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]pent-4-ynoyl]amino]-4-oxobutanoic acid
• SMILES: C#CC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCCCN)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)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](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(N)=O
• InChI: InChI=1S/C104H142N24O28S/c1-8-11-28-79-97(149)115-69(36-37-85(133)134)94(146)122-77(91(143)110-50-83(131)112-67(22-10-3)92(144)117-71(89(107)141)46-86(135)136)54-157-55-84(132)113-74(41-58-32-34-62(129)35-33-58)100(152)123(5)57(4)90(142)120-76(47-87(137)138)103(155)127-40-21-31-80(127)98(150)119-73(44-61-49-108-56-111-61)96(148)116-70(27-18-20-39-106)102(154)128-52-63(130)45-82(128)99(151)118-72(42-59-48-109-66-25-15-13-23-64(59)66)95(147)114-68(26-17-19-38-105)93(145)121-75(101(153)125(7)81(29-12-9-2)104(156)124(79)6)43-60-51-126(53-88(139)140)78-30-16-14-24-65(60)78/h3,13-16,23-25,30,32-35,48-49,51,56-57,63,67-77,79-82,109,129-130H,8-9,11-12,17-22,26-29,31,36-47,50,52-55,105-106H2,1-2,4-7H3,(H2,107,141)(H,108,111)(H,110,143)(H,112,131)(H,113,132)(H,114,147)(H,115,149)(H,116,148)(H,117,144)(H,118,151)(H,119,150)(H,120,142)(H,121,145)(H,122,146)(H,133,134)(H,135,136)(H,137,138)(H,139,140)/t57-,63+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,79-,80-,81-,82-/m0/s1
• InChIKey: JJSZFANPNQNZAT-IWBGTOOVSA-N
• XLogP: -3.48
• TPSA: 784.94 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 29
• Rotatable Bonds: 39
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2208.49
LogP ≤ 5	-3.48
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[[(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]pent-4-ynoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-amino-3-[[(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]pent-4-ynoyl]amino]-4-oxobutanoic acid (CID 134383826) is (3S)-4-amino-3-[[(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]pent-4-ynoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-amino-3-[[(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]pent-4-ynoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-amino-3-[[(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]pent-4-ynoyl]amino]-4-oxobutanoic acid is C#CC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCCCN)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)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](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(N)=O.

What is the InChIKey of (3S)-4-amino-3-[[(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]pent-4-ynoyl]amino]-4-oxobutanoic acid?

The InChIKey is JJSZFANPNQNZAT-IWBGTOOVSA-N. The full InChI is InChI=1S/C104H142N24O28S/c1-8-11-28-79-97(149)115-69(36-37-85(133)134)94(146)122-77(91(143)110-50-83(131)112-67(22-10-3)92(144)117-71(89(107)141)46-86(135)136)54-157-55-84(132)113-74(41-58-32-34-62(129)35-33-58)100(152)123(5)57(4)90(142)120-76(47-87(137)138)103(155)127-40-21-31-80(127)98(150)119-73(44-61-49-108-56-111-61)96(148)116-70(27-18-20-39-106)102(154)128-52-63(130)45-82(128)99(151)118-72(42-59-48-109-66-25-15-13-23-64(59)66)95(147)114-68(26-17-19-38-105)93(145)121-75(101(153)125(7)81(29-12-9-2)104(156)124(79)6)43-60-51-126(53-88(139)140)78-30-16-14-24-65(60)78/h3,13-16,23-25,30,32-35,48-49,51,56-57,63,67-77,79-82,109,129-130H,8-9,11-12,17-22,26-29,31,36-47,50,52-55,105-106H2,1-2,4-7H3,(H2,107,141)(H,108,111)(H,110,143)(H,112,131)(H,113,132)(H,114,147)(H,115,149)(H,116,148)(H,117,144)(H,118,151)(H,119,150)(H,120,142)(H,121,145)(H,122,146)(H,133,134)(H,135,136)(H,137,138)(H,139,140)/t57-,63+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,79-,80-,81-,82-/m0/s1.

What are the key properties of (3S)-4-amino-3-[[(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]pent-4-ynoyl]amino]-4-oxobutanoic acid?

(3S)-4-amino-3-[[(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]pent-4-ynoyl]amino]-4-oxobutanoic acid has a molecular weight of 2208.49 g/mol, XLogP of -3.48, 39 rotatable bonds, 23 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-3-[[(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]pent-4-ynoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134383826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).