3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-chlorophenyl)methyl]-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid

C90H123ClN24O21S — CID 146239416

About 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-chlorophenyl)methyl]-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-chlorophenyl)methyl]-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid (PubChem CID 146239416) has the molecular formula C90H123ClN24O21S and a molecular weight of 1944.64 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-chlorophenyl)methyl]-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-chlorophenyl)methyl]-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid
• PubChem CID: 146239416
• Molecular Formula: C90H123ClN24O21S
• Molecular Weight: 1944.64 g/mol
• Exact Mass: 1942.87
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-chlorophenyl)methyl]-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C90H123ClN24O21S/c1-7-9-22-68-82(129)103-59(21-15-31-97-90(94)95)78(125)110-67(77(124)100-42-73(93)119)45-137-46-74(120)102-63(33-49-25-27-52(91)28-26-49)85(132)111(4)48(3)76(123)107-65(38-72(92)118)88(135)114-32-16-24-69(114)83(130)106-62(36-53-41-96-47-101-53)80(127)104-60(29-30-75(121)122)87(134)115-43-54(117)37-71(115)84(131)105-61(34-50-39-98-57-19-13-11-17-55(50)57)79(126)109-66(44-116)81(128)108-64(35-51-40-99-58-20-14-12-18-56(51)58)86(133)113(6)70(23-10-8-2)89(136)112(68)5/h11-14,17-20,25-28,39-41,47-48,54,59-71,98-99,116-117H,7-10,15-16,21-24,29-38,42-46H2,1-6H3,(H2,92,118)(H2,93,119)(H,96,101)(H,100,124)(H,102,120)(H,103,129)(H,104,127)(H,105,131)(H,106,130)(H,107,123)(H,108,128)(H,109,126)(H,110,125)(H,121,122)(H4,94,95,97)/t48-,54+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
• InChIKey: OJLUJOYLAQDRSP-JLYCCFQZSA-N
• XLogP: -3.16
• TPSA: 678.65 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1944.64
LogP ≤ 5	-3.16
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-chlorophenyl)methyl]-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-chlorophenyl)methyl]-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid (CID 146239416) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-chlorophenyl)methyl]-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-chlorophenyl)methyl]-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-chlorophenyl)methyl]-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-chlorophenyl)methyl]-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

The InChIKey is OJLUJOYLAQDRSP-JLYCCFQZSA-N. The full InChI is InChI=1S/C90H123ClN24O21S/c1-7-9-22-68-82(129)103-59(21-15-31-97-90(94)95)78(125)110-67(77(124)100-42-73(93)119)45-137-46-74(120)102-63(33-49-25-27-52(91)28-26-49)85(132)111(4)48(3)76(123)107-65(38-72(92)118)88(135)114-32-16-24-69(114)83(130)106-62(36-53-41-96-47-101-53)80(127)104-60(29-30-75(121)122)87(134)115-43-54(117)37-71(115)84(131)105-61(34-50-39-98-57-19-13-11-17-55(50)57)79(126)109-66(44-116)81(128)108-64(35-51-40-99-58-20-14-12-18-56(51)58)86(133)113(6)70(23-10-8-2)89(136)112(68)5/h11-14,17-20,25-28,39-41,47-48,54,59-71,98-99,116-117H,7-10,15-16,21-24,29-38,42-46H2,1-6H3,(H2,92,118)(H2,93,119)(H,96,101)(H,100,124)(H,102,120)(H,103,129)(H,104,127)(H,105,131)(H,106,130)(H,107,123)(H,108,128)(H,109,126)(H,110,125)(H,121,122)(H4,94,95,97)/t48-,54+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-chlorophenyl)methyl]-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-chlorophenyl)methyl]-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid has a molecular weight of 1944.64 g/mol, XLogP of -3.16, 27 rotatable bonds, 21 hydrogen bond donors, and 23 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,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-chlorophenyl)methyl]-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid is sourced from PubChem (CID 146239416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).