(3S)-4-amino-3-[[(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid

C105H143N23O28S — CID 147906875

About (3S)-4-amino-3-[[(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,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-tridecazatricyclo[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,45R,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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid (PubChem CID 147906875) has the molecular formula C105H143N23O28S and a molecular weight of 2207.50 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,45R,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-tridecazatricyclo[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,45R,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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid
• PubChem CID: 147906875
• Molecular Formula: C105H143N23O28S
• Molecular Weight: 2207.50 g/mol
• Exact Mass: 2206.02
• IUPAC Name: (3S)-4-amino-3-[[(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,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-tridecazatricyclo[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)C[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/C105H143N23O28S/c1-8-11-28-80-99(150)116-71(36-37-87(134)135)97(148)122-78(94(145)111-51-85(132)113-69(22-10-3)95(146)118-73(91(108)142)47-88(136)137)55-157-56-86(133)114-75(41-59-32-34-64(129)35-33-59)101(152)123(5)58(4)92(143)120-77(48-89(138)139)104(155)127-40-21-31-81(127)100(151)119-74(45-63-50-109-57-112-63)98(149)117-72(27-18-20-39-107)103(154)128-53-65(130)46-83(128)84(131)44-60(42-61-49-110-68-25-15-13-23-66(61)68)93(144)115-70(26-17-19-38-106)96(147)121-76(102(153)125(7)82(29-12-9-2)105(156)124(80)6)43-62-52-126(54-90(140)141)79-30-16-14-24-67(62)79/h3,13-16,23-25,30,32-35,49-50,52,57-58,60,65,69-78,80-83,110,129-130H,8-9,11-12,17-22,26-29,31,36-48,51,53-56,106-107H2,1-2,4-7H3,(H2,108,142)(H,109,112)(H,111,145)(H,113,132)(H,114,133)(H,115,144)(H,116,150)(H,117,149)(H,118,146)(H,119,151)(H,120,143)(H,121,147)(H,122,148)(H,134,135)(H,136,137)(H,138,139)(H,140,141)/t58-,60+,65+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-,81-,82-,83-/m0/s1
• InChIKey: IFJBPAVYJFOYIX-GOGDVXMISA-N
• XLogP: -2.39
• TPSA: 772.91 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 29
• Rotatable Bonds: 39
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2207.50
LogP ≤ 5	-2.39
H-Bond Donors ≤ 5	22
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,45R,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-tridecazatricyclo[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,45R,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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid (CID 147906875) is (3S)-4-amino-3-[[(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,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-tridecazatricyclo[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,45R,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-tridecazatricyclo[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,45R,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-tridecazatricyclo[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)C[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,45R,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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid?

The InChIKey is IFJBPAVYJFOYIX-GOGDVXMISA-N. The full InChI is InChI=1S/C105H143N23O28S/c1-8-11-28-80-99(150)116-71(36-37-87(134)135)97(148)122-78(94(145)111-51-85(132)113-69(22-10-3)95(146)118-73(91(108)142)47-88(136)137)55-157-56-86(133)114-75(41-59-32-34-64(129)35-33-59)101(152)123(5)58(4)92(143)120-77(48-89(138)139)104(155)127-40-21-31-81(127)100(151)119-74(45-63-50-109-57-112-63)98(149)117-72(27-18-20-39-107)103(154)128-53-65(130)46-83(128)84(131)44-60(42-61-49-110-68-25-15-13-23-66(61)68)93(144)115-70(26-17-19-38-106)96(147)121-76(102(153)125(7)82(29-12-9-2)105(156)124(80)6)43-62-52-126(54-90(140)141)79-30-16-14-24-67(62)79/h3,13-16,23-25,30,32-35,49-50,52,57-58,60,65,69-78,80-83,110,129-130H,8-9,11-12,17-22,26-29,31,36-48,51,53-56,106-107H2,1-2,4-7H3,(H2,108,142)(H,109,112)(H,111,145)(H,113,132)(H,114,133)(H,115,144)(H,116,150)(H,117,149)(H,118,146)(H,119,151)(H,120,143)(H,121,147)(H,122,148)(H,134,135)(H,136,137)(H,138,139)(H,140,141)/t58-,60+,65+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-,81-,82-,83-/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,45R,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-tridecazatricyclo[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,45R,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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid has a molecular weight of 2207.50 g/mol, XLogP of -2.39, 39 rotatable bonds, 22 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,45R,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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pent-4-ynoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 147906875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).