(1S,4S,7S,13S,16S,19S,22S,25S,28S,31S,34R,40S,43S,46S)-48-amino-N-(2-amino-2-oxoethyl)-22-(1-benzothiophen-3-ylmethyl)-25,28-dibutyl-31-(3-carbamimidamidopropyl)-19-(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16-(1H-indol-3-ylmethyl)-24,27,42,43-tetramethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,38,41,44,53-tetradecaoxo-36-thia-3,6,9,15,18,21,24,27,30,33,39,42,45,52-tetradecazatetracyclo[44.5.2.09,13.049,52]tripentacont-48-ene-34-carboxamide

C91H125N23O18S2 — CID 134213412

About (1S,4S,7S,13S,16S,19S,22S,25S,28S,31S,34R,40S,43S,46S)-48-amino-N-(2-amino-2-oxoethyl)-22-(1-benzothiophen-3-ylmethyl)-25,28-dibutyl-31-(3-carbamimidamidopropyl)-19-(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16-(1H-indol-3-ylmethyl)-24,27,42,43-tetramethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,38,41,44,53-tetradecaoxo-36-thia-3,6,9,15,18,21,24,27,30,33,39,42,45,52-tetradecazatetracyclo[44.5.2.09,13.049,52]tripentacont-48-ene-34-carboxamide

(1S,4S,7S,13S,16S,19S,22S,25S,28S,31S,34R,40S,43S,46S)-48-amino-N-(2-amino-2-oxoethyl)-22-(1-benzothiophen-3-ylmethyl)-25,28-dibutyl-31-(3-carbamimidamidopropyl)-19-(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16-(1H-indol-3-ylmethyl)-24,27,42,43-tetramethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,38,41,44,53-tetradecaoxo-36-thia-3,6,9,15,18,21,24,27,30,33,39,42,45,52-tetradecazatetracyclo[44.5.2.09,13.049,52]tripentacont-48-ene-34-carboxamide (PubChem CID 134213412) has the molecular formula C91H125N23O18S2 and a molecular weight of 1893.28 g/mol. Its IUPAC name is (1S,4S,7S,13S,16S,19S,22S,25S,28S,31S,34R,40S,43S,46S)-48-amino-N-(2-amino-2-oxoethyl)-22-(1-benzothiophen-3-ylmethyl)-25,28-dibutyl-31-(3-carbamimidamidopropyl)-19-(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16-(1H-indol-3-ylmethyl)-24,27,42,43-tetramethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,38,41,44,53-tetradecaoxo-36-thia-3,6,9,15,18,21,24,27,30,33,39,42,45,52-tetradecazatetracyclo[44.5.2.09,13.049,52]tripentacont-48-ene-34-carboxamide.

Molecular Properties

• Compound Name: (1S,4S,7S,13S,16S,19S,22S,25S,28S,31S,34R,40S,43S,46S)-48-amino-N-(2-amino-2-oxoethyl)-22-(1-benzothiophen-3-ylmethyl)-25,28-dibutyl-31-(3-carbamimidamidopropyl)-19-(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16-(1H-indol-3-ylmethyl)-24,27,42,43-tetramethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,38,41,44,53-tetradecaoxo-36-thia-3,6,9,15,18,21,24,27,30,33,39,42,45,52-tetradecazatetracyclo[44.5.2.09,13.049,52]tripentacont-48-ene-34-carboxamide
• PubChem CID: 134213412
• Molecular Formula: C91H125N23O18S2
• Molecular Weight: 1893.28 g/mol
• Exact Mass: 1891.90
• IUPAC Name: (1S,4S,7S,13S,16S,19S,22S,25S,28S,31S,34R,40S,43S,46S)-48-amino-N-(2-amino-2-oxoethyl)-22-(1-benzothiophen-3-ylmethyl)-25,28-dibutyl-31-(3-carbamimidamidopropyl)-19-(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16-(1H-indol-3-ylmethyl)-24,27,42,43-tetramethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,38,41,44,53-tetradecaoxo-36-thia-3,6,9,15,18,21,24,27,30,33,39,42,45,52-tetradecazatetracyclo[44.5.2.09,13.049,52]tripentacont-48-ene-34-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]2CCC3=C(N)C[C@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O)C(=O)N32
• InChI: InChI=1S/C91H125N23O18S2/c1-9-11-23-70-83(125)102-60(22-17-33-97-91(94)95)79(121)109-68(78(120)99-43-75(93)117)46-133-47-76(118)101-64(36-51-27-29-55(116)30-28-51)86(128)110(6)50(5)77(119)105-66-40-58(92)69-31-32-72(114(69)89(66)131)85(127)104-62(39-54-42-96-48-100-54)81(123)106-63(35-49(3)4)88(130)113-34-18-25-71(113)84(126)103-61(37-52-41-98-59-21-15-13-19-56(52)59)80(122)108-67(44-115)82(124)107-65(38-53-45-134-74-26-16-14-20-57(53)74)87(129)112(8)73(24-12-10-2)90(132)111(70)7/h13-16,19-21,26-30,41-42,45,48-50,60-68,70-73,98,115-116H,9-12,17-18,22-25,31-40,43-44,46-47,92H2,1-8H3,(H2,93,117)(H,96,100)(H,99,120)(H,101,118)(H,102,125)(H,103,126)(H,104,127)(H,105,119)(H,106,123)(H,107,124)(H,108,122)(H,109,121)(H4,94,95,97)/t50-,60-,61-,62-,63-,64-,65-,66-,67-,68-,70-,71-,72-,73-/m0/s1
• InChIKey: WCSCYXLRSNUCKC-DDRJCEAGSA-N
• XLogP: -0.47
• TPSA: 608.49 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1893.28
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	19
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 (1S,4S,7S,13S,16S,19S,22S,25S,28S,31S,34R,40S,43S,46S)-48-amino-N-(2-amino-2-oxoethyl)-22-(1-benzothiophen-3-ylmethyl)-25,28-dibutyl-31-(3-carbamimidamidopropyl)-19-(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16-(1H-indol-3-ylmethyl)-24,27,42,43-tetramethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,38,41,44,53-tetradecaoxo-36-thia-3,6,9,15,18,21,24,27,30,33,39,42,45,52-tetradecazatetracyclo[44.5.2.09,13.049,52]tripentacont-48-ene-34-carboxamide?

The IUPAC name of (1S,4S,7S,13S,16S,19S,22S,25S,28S,31S,34R,40S,43S,46S)-48-amino-N-(2-amino-2-oxoethyl)-22-(1-benzothiophen-3-ylmethyl)-25,28-dibutyl-31-(3-carbamimidamidopropyl)-19-(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16-(1H-indol-3-ylmethyl)-24,27,42,43-tetramethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,38,41,44,53-tetradecaoxo-36-thia-3,6,9,15,18,21,24,27,30,33,39,42,45,52-tetradecazatetracyclo[44.5.2.09,13.049,52]tripentacont-48-ene-34-carboxamide (CID 134213412) is (1S,4S,7S,13S,16S,19S,22S,25S,28S,31S,34R,40S,43S,46S)-48-amino-N-(2-amino-2-oxoethyl)-22-(1-benzothiophen-3-ylmethyl)-25,28-dibutyl-31-(3-carbamimidamidopropyl)-19-(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16-(1H-indol-3-ylmethyl)-24,27,42,43-tetramethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,38,41,44,53-tetradecaoxo-36-thia-3,6,9,15,18,21,24,27,30,33,39,42,45,52-tetradecazatetracyclo[44.5.2.09,13.049,52]tripentacont-48-ene-34-carboxamide.

What is the SMILES notation for (1S,4S,7S,13S,16S,19S,22S,25S,28S,31S,34R,40S,43S,46S)-48-amino-N-(2-amino-2-oxoethyl)-22-(1-benzothiophen-3-ylmethyl)-25,28-dibutyl-31-(3-carbamimidamidopropyl)-19-(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16-(1H-indol-3-ylmethyl)-24,27,42,43-tetramethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,38,41,44,53-tetradecaoxo-36-thia-3,6,9,15,18,21,24,27,30,33,39,42,45,52-tetradecazatetracyclo[44.5.2.09,13.049,52]tripentacont-48-ene-34-carboxamide?

The canonical SMILES for (1S,4S,7S,13S,16S,19S,22S,25S,28S,31S,34R,40S,43S,46S)-48-amino-N-(2-amino-2-oxoethyl)-22-(1-benzothiophen-3-ylmethyl)-25,28-dibutyl-31-(3-carbamimidamidopropyl)-19-(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16-(1H-indol-3-ylmethyl)-24,27,42,43-tetramethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,38,41,44,53-tetradecaoxo-36-thia-3,6,9,15,18,21,24,27,30,33,39,42,45,52-tetradecazatetracyclo[44.5.2.09,13.049,52]tripentacont-48-ene-34-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]2CCC3=C(N)C[C@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O)C(=O)N32.

What is the InChIKey of (1S,4S,7S,13S,16S,19S,22S,25S,28S,31S,34R,40S,43S,46S)-48-amino-N-(2-amino-2-oxoethyl)-22-(1-benzothiophen-3-ylmethyl)-25,28-dibutyl-31-(3-carbamimidamidopropyl)-19-(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16-(1H-indol-3-ylmethyl)-24,27,42,43-tetramethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,38,41,44,53-tetradecaoxo-36-thia-3,6,9,15,18,21,24,27,30,33,39,42,45,52-tetradecazatetracyclo[44.5.2.09,13.049,52]tripentacont-48-ene-34-carboxamide?

The InChIKey is WCSCYXLRSNUCKC-DDRJCEAGSA-N. The full InChI is InChI=1S/C91H125N23O18S2/c1-9-11-23-70-83(125)102-60(22-17-33-97-91(94)95)79(121)109-68(78(120)99-43-75(93)117)46-133-47-76(118)101-64(36-51-27-29-55(116)30-28-51)86(128)110(6)50(5)77(119)105-66-40-58(92)69-31-32-72(114(69)89(66)131)85(127)104-62(39-54-42-96-48-100-54)81(123)106-63(35-49(3)4)88(130)113-34-18-25-71(113)84(126)103-61(37-52-41-98-59-21-15-13-19-56(52)59)80(122)108-67(44-115)82(124)107-65(38-53-45-134-74-26-16-14-20-57(53)74)87(129)112(8)73(24-12-10-2)90(132)111(70)7/h13-16,19-21,26-30,41-42,45,48-50,60-68,70-73,98,115-116H,9-12,17-18,22-25,31-40,43-44,46-47,92H2,1-8H3,(H2,93,117)(H,96,100)(H,99,120)(H,101,118)(H,102,125)(H,103,126)(H,104,127)(H,105,119)(H,106,123)(H,107,124)(H,108,122)(H,109,121)(H4,94,95,97)/t50-,60-,61-,62-,63-,64-,65-,66-,67-,68-,70-,71-,72-,73-/m0/s1.

What are the key properties of (1S,4S,7S,13S,16S,19S,22S,25S,28S,31S,34R,40S,43S,46S)-48-amino-N-(2-amino-2-oxoethyl)-22-(1-benzothiophen-3-ylmethyl)-25,28-dibutyl-31-(3-carbamimidamidopropyl)-19-(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16-(1H-indol-3-ylmethyl)-24,27,42,43-tetramethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,38,41,44,53-tetradecaoxo-36-thia-3,6,9,15,18,21,24,27,30,33,39,42,45,52-tetradecazatetracyclo[44.5.2.09,13.049,52]tripentacont-48-ene-34-carboxamide?

(1S,4S,7S,13S,16S,19S,22S,25S,28S,31S,34R,40S,43S,46S)-48-amino-N-(2-amino-2-oxoethyl)-22-(1-benzothiophen-3-ylmethyl)-25,28-dibutyl-31-(3-carbamimidamidopropyl)-19-(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16-(1H-indol-3-ylmethyl)-24,27,42,43-tetramethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,38,41,44,53-tetradecaoxo-36-thia-3,6,9,15,18,21,24,27,30,33,39,42,45,52-tetradecazatetracyclo[44.5.2.09,13.049,52]tripentacont-48-ene-34-carboxamide has a molecular weight of 1893.28 g/mol, XLogP of -0.47, 24 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,7S,13S,16S,19S,22S,25S,28S,31S,34R,40S,43S,46S)-48-amino-N-(2-amino-2-oxoethyl)-22-(1-benzothiophen-3-ylmethyl)-25,28-dibutyl-31-(3-carbamimidamidopropyl)-19-(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16-(1H-indol-3-ylmethyl)-24,27,42,43-tetramethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,38,41,44,53-tetradecaoxo-36-thia-3,6,9,15,18,21,24,27,30,33,39,42,45,52-tetradecazatetracyclo[44.5.2.09,13.049,52]tripentacont-48-ene-34-carboxamide is sourced from PubChem (CID 134213412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).