3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-27-[[2-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]henpentacontan-30-yl]propanoic acid

C99H136N22O23S — CID 149476140

About 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-27-[[2-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]henpentacontan-30-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-27-[[2-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]henpentacontan-30-yl]propanoic acid (PubChem CID 149476140) has the molecular formula C99H136N22O23S and a molecular weight of 2034.37 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-27-[[2-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]henpentacontan-30-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-27-[[2-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]henpentacontan-30-yl]propanoic acid
• PubChem CID: 149476140
• Molecular Formula: C99H136N22O23S
• Molecular Weight: 2034.37 g/mol
• Exact Mass: 2032.99
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-27-[[2-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]henpentacontan-30-yl]propanoic 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](Cc2c[nH]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(N)=O
• InChI: InChI=1S/C99H136N22O23S/c1-8-11-29-77-93(138)111-70(36-37-84(127)128)91(136)116-76(89(134)106-51-82(125)108-68(22-10-3)86(102)131)53-145-54-83(126)109-73(41-57-32-34-62(122)35-33-57)95(140)117(5)56(4)87(132)114-75(47-85(129)130)98(143)120-40-21-31-78(120)94(139)113-72(45-61-50-103-55-107-61)92(137)112-71(28-18-20-39-101)97(142)121-52-63(123)46-80(121)81(124)44-58(42-59-48-104-66-25-15-13-23-64(59)66)88(133)110-69(27-17-19-38-100)90(135)115-74(43-60-49-105-67-26-16-14-24-65(60)67)96(141)119(7)79(30-12-9-2)99(144)118(77)6/h3,13-16,23-26,32-35,48-50,55-56,58,63,68-80,104-105,122-123H,8-9,11-12,17-22,27-31,36-47,51-54,100-101H2,1-2,4-7H3,(H2,102,131)(H,103,107)(H,106,134)(H,108,125)(H,109,126)(H,110,133)(H,111,138)(H,112,137)(H,113,139)(H,114,132)(H,115,135)(H,116,136)(H,127,128)(H,129,130)/t56-,58+,63+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-/m0/s1
• InChIKey: ZCIFIFMMNDNOFX-MTFRDJTGSA-N
• XLogP: -0.91
• TPSA: 680.07 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2034.37
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	25

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 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-27-[[2-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]henpentacontan-30-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-27-[[2-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]henpentacontan-30-yl]propanoic acid (CID 149476140) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-27-[[2-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]henpentacontan-30-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-27-[[2-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]henpentacontan-30-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-27-[[2-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]henpentacontan-30-yl]propanoic 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](Cc2c[nH]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(N)=O.

What is the InChIKey of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-27-[[2-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]henpentacontan-30-yl]propanoic acid?

The InChIKey is ZCIFIFMMNDNOFX-MTFRDJTGSA-N. The full InChI is InChI=1S/C99H136N22O23S/c1-8-11-29-77-93(138)111-70(36-37-84(127)128)91(136)116-76(89(134)106-51-82(125)108-68(22-10-3)86(102)131)53-145-54-83(126)109-73(41-57-32-34-62(122)35-33-57)95(140)117(5)56(4)87(132)114-75(47-85(129)130)98(143)120-40-21-31-78(120)94(139)113-72(45-61-50-103-55-107-61)92(137)112-71(28-18-20-39-101)97(142)121-52-63(123)46-80(121)81(124)44-58(42-59-48-104-66-25-15-13-23-64(59)66)88(133)110-69(27-17-19-38-100)90(135)115-74(43-60-49-105-67-26-16-14-24-65(60)67)96(141)119(7)79(30-12-9-2)99(144)118(77)6/h3,13-16,23-26,32-35,48-50,55-56,58,63,68-80,104-105,122-123H,8-9,11-12,17-22,27-31,36-47,51-54,100-101H2,1-2,4-7H3,(H2,102,131)(H,103,107)(H,106,134)(H,108,125)(H,109,126)(H,110,133)(H,111,138)(H,112,137)(H,113,139)(H,114,132)(H,115,135)(H,116,136)(H,127,128)(H,129,130)/t56-,58+,63+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-27-[[2-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]henpentacontan-30-yl]propanoic acid?

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-27-[[2-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]henpentacontan-30-yl]propanoic acid has a molecular weight of 2034.37 g/mol, XLogP of -0.91, 33 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-27-[[2-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-2-oxoethyl]carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]henpentacontan-30-yl]propanoic acid is sourced from PubChem (CID 149476140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).