(2S,5S,11S,14S,17S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,5-bis(2-amino-2-oxoethyl)-32-(1-benzothiophen-3-ylmethyl)-50-benzyl-35,38-dibutyl-41-(3-carbamimidamidopropyl)-29-(hydroxymethyl)-14-(1H-imidazol-5-ylmethyl)-26-(1H-indol-3-ylmethyl)-2,34,37-trimethyl-17-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,36,39,42,48-tridecaoxo-46-thia-1,4,7,13,16,19,25,28,31,34,37,40,43,49,52,53,54-heptadecazatetracyclo[49.3.0.07,11.019,23]tetrapentaconta-51,53-diene-44-carboxamide

C90H124N26O17S2 — CID 122462229

About (2S,5S,11S,14S,17S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,5-bis(2-amino-2-oxoethyl)-32-(1-benzothiophen-3-ylmethyl)-50-benzyl-35,38-dibutyl-41-(3-carbamimidamidopropyl)-29-(hydroxymethyl)-14-(1H-imidazol-5-ylmethyl)-26-(1H-indol-3-ylmethyl)-2,34,37-trimethyl-17-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,36,39,42,48-tridecaoxo-46-thia-1,4,7,13,16,19,25,28,31,34,37,40,43,49,52,53,54-heptadecazatetracyclo[49.3.0.07,11.019,23]tetrapentaconta-51,53-diene-44-carboxamide

(2S,5S,11S,14S,17S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,5-bis(2-amino-2-oxoethyl)-32-(1-benzothiophen-3-ylmethyl)-50-benzyl-35,38-dibutyl-41-(3-carbamimidamidopropyl)-29-(hydroxymethyl)-14-(1H-imidazol-5-ylmethyl)-26-(1H-indol-3-ylmethyl)-2,34,37-trimethyl-17-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,36,39,42,48-tridecaoxo-46-thia-1,4,7,13,16,19,25,28,31,34,37,40,43,49,52,53,54-heptadecazatetracyclo[49.3.0.07,11.019,23]tetrapentaconta-51,53-diene-44-carboxamide (PubChem CID 122462229) has the molecular formula C90H124N26O17S2 and a molecular weight of 1906.28 g/mol. Its IUPAC name is (2S,5S,11S,14S,17S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,5-bis(2-amino-2-oxoethyl)-32-(1-benzothiophen-3-ylmethyl)-50-benzyl-35,38-dibutyl-41-(3-carbamimidamidopropyl)-29-(hydroxymethyl)-14-(1H-imidazol-5-ylmethyl)-26-(1H-indol-3-ylmethyl)-2,34,37-trimethyl-17-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,36,39,42,48-tridecaoxo-46-thia-1,4,7,13,16,19,25,28,31,34,37,40,43,49,52,53,54-heptadecazatetracyclo[49.3.0.07,11.019,23]tetrapentaconta-51,53-diene-44-carboxamide.

Molecular Properties

• Compound Name: (2S,5S,11S,14S,17S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,5-bis(2-amino-2-oxoethyl)-32-(1-benzothiophen-3-ylmethyl)-50-benzyl-35,38-dibutyl-41-(3-carbamimidamidopropyl)-29-(hydroxymethyl)-14-(1H-imidazol-5-ylmethyl)-26-(1H-indol-3-ylmethyl)-2,34,37-trimethyl-17-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,36,39,42,48-tridecaoxo-46-thia-1,4,7,13,16,19,25,28,31,34,37,40,43,49,52,53,54-heptadecazatetracyclo[49.3.0.07,11.019,23]tetrapentaconta-51,53-diene-44-carboxamide
• PubChem CID: 122462229
• Molecular Formula: C90H124N26O17S2
• Molecular Weight: 1906.28 g/mol
• Exact Mass: 1904.91
• IUPAC Name: (2S,5S,11S,14S,17S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,5-bis(2-amino-2-oxoethyl)-32-(1-benzothiophen-3-ylmethyl)-50-benzyl-35,38-dibutyl-41-(3-carbamimidamidopropyl)-29-(hydroxymethyl)-14-(1H-imidazol-5-ylmethyl)-26-(1H-indol-3-ylmethyl)-2,34,37-trimethyl-17-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,36,39,42,48-tridecaoxo-46-thia-1,4,7,13,16,19,25,28,31,34,37,40,43,49,52,53,54-heptadecazatetracyclo[49.3.0.07,11.019,23]tetrapentaconta-51,53-diene-44-carboxamide
• 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](Cc2csc3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)n2nnnc2[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C90H124N26O17S2/c1-8-10-28-68-83(127)101-59(27-19-33-96-90(93)94)79(123)108-67(78(122)98-44-74(92)119)47-134-48-75(120)100-60(37-52-22-13-12-14-23-52)76-109-110-111-116(76)51(5)77(121)104-65(41-73(91)118)88(132)115-35-21-31-70(115)85(129)103-62(40-55-43-95-49-99-55)81(125)105-63(36-50(3)4)87(131)114-34-20-30-69(114)84(128)102-61(38-53-42-97-58-26-17-15-24-56(53)58)80(124)107-66(45-117)82(126)106-64(39-54-46-135-72-32-18-16-25-57(54)72)86(130)113(7)71(29-11-9-2)89(133)112(68)6/h12-18,22-26,32,42-43,46,49-51,59-71,97,117H,8-11,19-21,27-31,33-41,44-45,47-48H2,1-7H3,(H2,91,118)(H2,92,119)(H,95,99)(H,98,122)(H,100,120)(H,101,127)(H,102,128)(H,103,129)(H,104,121)(H,105,125)(H,106,126)(H,107,124)(H,108,123)(H4,93,94,96)/t51-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
• InChIKey: JEPVLIFEQDEIMQ-XPJLPOKJSA-N
• XLogP: -0.80
• TPSA: 628.62 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1906.28
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	25

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 (2S,5S,11S,14S,17S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,5-bis(2-amino-2-oxoethyl)-32-(1-benzothiophen-3-ylmethyl)-50-benzyl-35,38-dibutyl-41-(3-carbamimidamidopropyl)-29-(hydroxymethyl)-14-(1H-imidazol-5-ylmethyl)-26-(1H-indol-3-ylmethyl)-2,34,37-trimethyl-17-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,36,39,42,48-tridecaoxo-46-thia-1,4,7,13,16,19,25,28,31,34,37,40,43,49,52,53,54-heptadecazatetracyclo[49.3.0.07,11.019,23]tetrapentaconta-51,53-diene-44-carboxamide?

The IUPAC name of (2S,5S,11S,14S,17S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,5-bis(2-amino-2-oxoethyl)-32-(1-benzothiophen-3-ylmethyl)-50-benzyl-35,38-dibutyl-41-(3-carbamimidamidopropyl)-29-(hydroxymethyl)-14-(1H-imidazol-5-ylmethyl)-26-(1H-indol-3-ylmethyl)-2,34,37-trimethyl-17-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,36,39,42,48-tridecaoxo-46-thia-1,4,7,13,16,19,25,28,31,34,37,40,43,49,52,53,54-heptadecazatetracyclo[49.3.0.07,11.019,23]tetrapentaconta-51,53-diene-44-carboxamide (CID 122462229) is (2S,5S,11S,14S,17S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,5-bis(2-amino-2-oxoethyl)-32-(1-benzothiophen-3-ylmethyl)-50-benzyl-35,38-dibutyl-41-(3-carbamimidamidopropyl)-29-(hydroxymethyl)-14-(1H-imidazol-5-ylmethyl)-26-(1H-indol-3-ylmethyl)-2,34,37-trimethyl-17-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,36,39,42,48-tridecaoxo-46-thia-1,4,7,13,16,19,25,28,31,34,37,40,43,49,52,53,54-heptadecazatetracyclo[49.3.0.07,11.019,23]tetrapentaconta-51,53-diene-44-carboxamide.

What is the SMILES notation for (2S,5S,11S,14S,17S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,5-bis(2-amino-2-oxoethyl)-32-(1-benzothiophen-3-ylmethyl)-50-benzyl-35,38-dibutyl-41-(3-carbamimidamidopropyl)-29-(hydroxymethyl)-14-(1H-imidazol-5-ylmethyl)-26-(1H-indol-3-ylmethyl)-2,34,37-trimethyl-17-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,36,39,42,48-tridecaoxo-46-thia-1,4,7,13,16,19,25,28,31,34,37,40,43,49,52,53,54-heptadecazatetracyclo[49.3.0.07,11.019,23]tetrapentaconta-51,53-diene-44-carboxamide?

The canonical SMILES for (2S,5S,11S,14S,17S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,5-bis(2-amino-2-oxoethyl)-32-(1-benzothiophen-3-ylmethyl)-50-benzyl-35,38-dibutyl-41-(3-carbamimidamidopropyl)-29-(hydroxymethyl)-14-(1H-imidazol-5-ylmethyl)-26-(1H-indol-3-ylmethyl)-2,34,37-trimethyl-17-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,36,39,42,48-tridecaoxo-46-thia-1,4,7,13,16,19,25,28,31,34,37,40,43,49,52,53,54-heptadecazatetracyclo[49.3.0.07,11.019,23]tetrapentaconta-51,53-diene-44-carboxamide 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](Cc2csc3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)n2nnnc2[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of (2S,5S,11S,14S,17S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,5-bis(2-amino-2-oxoethyl)-32-(1-benzothiophen-3-ylmethyl)-50-benzyl-35,38-dibutyl-41-(3-carbamimidamidopropyl)-29-(hydroxymethyl)-14-(1H-imidazol-5-ylmethyl)-26-(1H-indol-3-ylmethyl)-2,34,37-trimethyl-17-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,36,39,42,48-tridecaoxo-46-thia-1,4,7,13,16,19,25,28,31,34,37,40,43,49,52,53,54-heptadecazatetracyclo[49.3.0.07,11.019,23]tetrapentaconta-51,53-diene-44-carboxamide?

The InChIKey is JEPVLIFEQDEIMQ-XPJLPOKJSA-N. The full InChI is InChI=1S/C90H124N26O17S2/c1-8-10-28-68-83(127)101-59(27-19-33-96-90(93)94)79(123)108-67(78(122)98-44-74(92)119)47-134-48-75(120)100-60(37-52-22-13-12-14-23-52)76-109-110-111-116(76)51(5)77(121)104-65(41-73(91)118)88(132)115-35-21-31-70(115)85(129)103-62(40-55-43-95-49-99-55)81(125)105-63(36-50(3)4)87(131)114-34-20-30-69(114)84(128)102-61(38-53-42-97-58-26-17-15-24-56(53)58)80(124)107-66(45-117)82(126)106-64(39-54-46-135-72-32-18-16-25-57(54)72)86(130)113(7)71(29-11-9-2)89(133)112(68)6/h12-18,22-26,32,42-43,46,49-51,59-71,97,117H,8-11,19-21,27-31,33-41,44-45,47-48H2,1-7H3,(H2,91,118)(H2,92,119)(H,95,99)(H,98,122)(H,100,120)(H,101,127)(H,102,128)(H,103,129)(H,104,121)(H,105,125)(H,106,126)(H,107,124)(H,108,123)(H4,93,94,96)/t51-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1.

What are the key properties of (2S,5S,11S,14S,17S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,5-bis(2-amino-2-oxoethyl)-32-(1-benzothiophen-3-ylmethyl)-50-benzyl-35,38-dibutyl-41-(3-carbamimidamidopropyl)-29-(hydroxymethyl)-14-(1H-imidazol-5-ylmethyl)-26-(1H-indol-3-ylmethyl)-2,34,37-trimethyl-17-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,36,39,42,48-tridecaoxo-46-thia-1,4,7,13,16,19,25,28,31,34,37,40,43,49,52,53,54-heptadecazatetracyclo[49.3.0.07,11.019,23]tetrapentaconta-51,53-diene-44-carboxamide?

(2S,5S,11S,14S,17S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,5-bis(2-amino-2-oxoethyl)-32-(1-benzothiophen-3-ylmethyl)-50-benzyl-35,38-dibutyl-41-(3-carbamimidamidopropyl)-29-(hydroxymethyl)-14-(1H-imidazol-5-ylmethyl)-26-(1H-indol-3-ylmethyl)-2,34,37-trimethyl-17-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,36,39,42,48-tridecaoxo-46-thia-1,4,7,13,16,19,25,28,31,34,37,40,43,49,52,53,54-heptadecazatetracyclo[49.3.0.07,11.019,23]tetrapentaconta-51,53-diene-44-carboxamide has a molecular weight of 1906.28 g/mol, XLogP of -0.80, 26 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,11S,14S,17S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,5-bis(2-amino-2-oxoethyl)-32-(1-benzothiophen-3-ylmethyl)-50-benzyl-35,38-dibutyl-41-(3-carbamimidamidopropyl)-29-(hydroxymethyl)-14-(1H-imidazol-5-ylmethyl)-26-(1H-indol-3-ylmethyl)-2,34,37-trimethyl-17-(2-methylpropyl)-3,6,12,15,18,24,27,30,33,36,39,42,48-tridecaoxo-46-thia-1,4,7,13,16,19,25,28,31,34,37,40,43,49,52,53,54-heptadecazatetracyclo[49.3.0.07,11.019,23]tetrapentaconta-51,53-diene-44-carboxamide is sourced from PubChem (CID 122462229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).