(1S,4S,7S,13S,16S,19S,22S,25S,31R,34S,37R,43S,46S,49S)-N,49-bis(2-amino-2-oxoethyl)-34-(3-aminopropyl)-26-hydroxy-19-(hydroxymethyl)-43-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16,22-bis(1H-indol-3-ylmethyl)-24,45,46-trimethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,32,35,41,44,47,50-tridecaoxo-25-pentyl-39-thia-3,6,9,15,18,21,24,27,33,36,42,45,48,51-tetradecazatetracyclo[49.3.0.09,13.027,31]tetrapentacontane-37-carboxamide

C89H124N22O19S — CID 163560513

About (1S,4S,7S,13S,16S,19S,22S,25S,31R,34S,37R,43S,46S,49S)-N,49-bis(2-amino-2-oxoethyl)-34-(3-aminopropyl)-26-hydroxy-19-(hydroxymethyl)-43-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16,22-bis(1H-indol-3-ylmethyl)-24,45,46-trimethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,32,35,41,44,47,50-tridecaoxo-25-pentyl-39-thia-3,6,9,15,18,21,24,27,33,36,42,45,48,51-tetradecazatetracyclo[49.3.0.09,13.027,31]tetrapentacontane-37-carboxamide

(1S,4S,7S,13S,16S,19S,22S,25S,31R,34S,37R,43S,46S,49S)-N,49-bis(2-amino-2-oxoethyl)-34-(3-aminopropyl)-26-hydroxy-19-(hydroxymethyl)-43-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16,22-bis(1H-indol-3-ylmethyl)-24,45,46-trimethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,32,35,41,44,47,50-tridecaoxo-25-pentyl-39-thia-3,6,9,15,18,21,24,27,33,36,42,45,48,51-tetradecazatetracyclo[49.3.0.09,13.027,31]tetrapentacontane-37-carboxamide (PubChem CID 163560513) has the molecular formula C89H124N22O19S and a molecular weight of 1838.17 g/mol. Its IUPAC name is (1S,4S,7S,13S,16S,19S,22S,25S,31R,34S,37R,43S,46S,49S)-N,49-bis(2-amino-2-oxoethyl)-34-(3-aminopropyl)-26-hydroxy-19-(hydroxymethyl)-43-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16,22-bis(1H-indol-3-ylmethyl)-24,45,46-trimethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,32,35,41,44,47,50-tridecaoxo-25-pentyl-39-thia-3,6,9,15,18,21,24,27,33,36,42,45,48,51-tetradecazatetracyclo[49.3.0.09,13.027,31]tetrapentacontane-37-carboxamide.

Molecular Properties

• Compound Name: (1S,4S,7S,13S,16S,19S,22S,25S,31R,34S,37R,43S,46S,49S)-N,49-bis(2-amino-2-oxoethyl)-34-(3-aminopropyl)-26-hydroxy-19-(hydroxymethyl)-43-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16,22-bis(1H-indol-3-ylmethyl)-24,45,46-trimethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,32,35,41,44,47,50-tridecaoxo-25-pentyl-39-thia-3,6,9,15,18,21,24,27,33,36,42,45,48,51-tetradecazatetracyclo[49.3.0.09,13.027,31]tetrapentacontane-37-carboxamide
• PubChem CID: 163560513
• Molecular Formula: C89H124N22O19S
• Molecular Weight: 1838.17 g/mol
• Exact Mass: 1836.91
• IUPAC Name: (1S,4S,7S,13S,16S,19S,22S,25S,31R,34S,37R,43S,46S,49S)-N,49-bis(2-amino-2-oxoethyl)-34-(3-aminopropyl)-26-hydroxy-19-(hydroxymethyl)-43-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16,22-bis(1H-indol-3-ylmethyl)-24,45,46-trimethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,32,35,41,44,47,50-tridecaoxo-25-pentyl-39-thia-3,6,9,15,18,21,24,27,33,36,42,45,48,51-tetradecazatetracyclo[49.3.0.09,13.027,31]tetrapentacontane-37-carboxamide
• SMILES: CCCCC[C@H]1C(O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C89H124N22O19S/c1-7-8-9-23-72-89(130)111-34-17-26-71(111)82(123)99-60(22-14-31-90)78(119)106-68(77(118)96-44-74(92)115)46-131-47-75(116)98-64(36-51-27-29-55(113)30-28-51)85(126)107(5)50(4)76(117)102-66(40-73(91)114)88(129)110-33-16-25-70(110)84(125)101-62(39-54-43-93-48-97-54)80(121)103-63(35-49(2)3)87(128)109-32-15-24-69(109)83(124)100-61(37-52-41-94-58-20-12-10-18-56(52)58)79(120)105-67(45-112)81(122)104-65(86(127)108(72)6)38-53-42-95-59-21-13-11-19-57(53)59/h10-13,18-21,27-30,41-43,48-50,60-72,89,94-95,112-113,130H,7-9,14-17,22-26,31-40,44-47,90H2,1-6H3,(H2,91,114)(H2,92,115)(H,93,97)(H,96,118)(H,98,116)(H,99,123)(H,100,124)(H,101,125)(H,102,117)(H,103,121)(H,104,122)(H,105,120)(H,106,119)/t50-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72-,89?/m0/s1
• InChIKey: FQVLSBGVAQHELJ-KGAIGNEPSA-N
• XLogP: -2.27
• TPSA: 608.63 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1838.17
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,13S,16S,19S,22S,25S,31R,34S,37R,43S,46S,49S)-N,49-bis(2-amino-2-oxoethyl)-34-(3-aminopropyl)-26-hydroxy-19-(hydroxymethyl)-43-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16,22-bis(1H-indol-3-ylmethyl)-24,45,46-trimethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,32,35,41,44,47,50-tridecaoxo-25-pentyl-39-thia-3,6,9,15,18,21,24,27,33,36,42,45,48,51-tetradecazatetracyclo[49.3.0.09,13.027,31]tetrapentacontane-37-carboxamide?

The IUPAC name of (1S,4S,7S,13S,16S,19S,22S,25S,31R,34S,37R,43S,46S,49S)-N,49-bis(2-amino-2-oxoethyl)-34-(3-aminopropyl)-26-hydroxy-19-(hydroxymethyl)-43-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16,22-bis(1H-indol-3-ylmethyl)-24,45,46-trimethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,32,35,41,44,47,50-tridecaoxo-25-pentyl-39-thia-3,6,9,15,18,21,24,27,33,36,42,45,48,51-tetradecazatetracyclo[49.3.0.09,13.027,31]tetrapentacontane-37-carboxamide (CID 163560513) is (1S,4S,7S,13S,16S,19S,22S,25S,31R,34S,37R,43S,46S,49S)-N,49-bis(2-amino-2-oxoethyl)-34-(3-aminopropyl)-26-hydroxy-19-(hydroxymethyl)-43-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16,22-bis(1H-indol-3-ylmethyl)-24,45,46-trimethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,32,35,41,44,47,50-tridecaoxo-25-pentyl-39-thia-3,6,9,15,18,21,24,27,33,36,42,45,48,51-tetradecazatetracyclo[49.3.0.09,13.027,31]tetrapentacontane-37-carboxamide.

What is the SMILES notation for (1S,4S,7S,13S,16S,19S,22S,25S,31R,34S,37R,43S,46S,49S)-N,49-bis(2-amino-2-oxoethyl)-34-(3-aminopropyl)-26-hydroxy-19-(hydroxymethyl)-43-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16,22-bis(1H-indol-3-ylmethyl)-24,45,46-trimethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,32,35,41,44,47,50-tridecaoxo-25-pentyl-39-thia-3,6,9,15,18,21,24,27,33,36,42,45,48,51-tetradecazatetracyclo[49.3.0.09,13.027,31]tetrapentacontane-37-carboxamide?

The canonical SMILES for (1S,4S,7S,13S,16S,19S,22S,25S,31R,34S,37R,43S,46S,49S)-N,49-bis(2-amino-2-oxoethyl)-34-(3-aminopropyl)-26-hydroxy-19-(hydroxymethyl)-43-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16,22-bis(1H-indol-3-ylmethyl)-24,45,46-trimethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,32,35,41,44,47,50-tridecaoxo-25-pentyl-39-thia-3,6,9,15,18,21,24,27,33,36,42,45,48,51-tetradecazatetracyclo[49.3.0.09,13.027,31]tetrapentacontane-37-carboxamide is CCCCC[C@H]1C(O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of (1S,4S,7S,13S,16S,19S,22S,25S,31R,34S,37R,43S,46S,49S)-N,49-bis(2-amino-2-oxoethyl)-34-(3-aminopropyl)-26-hydroxy-19-(hydroxymethyl)-43-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16,22-bis(1H-indol-3-ylmethyl)-24,45,46-trimethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,32,35,41,44,47,50-tridecaoxo-25-pentyl-39-thia-3,6,9,15,18,21,24,27,33,36,42,45,48,51-tetradecazatetracyclo[49.3.0.09,13.027,31]tetrapentacontane-37-carboxamide?

The InChIKey is FQVLSBGVAQHELJ-KGAIGNEPSA-N. The full InChI is InChI=1S/C89H124N22O19S/c1-7-8-9-23-72-89(130)111-34-17-26-71(111)82(123)99-60(22-14-31-90)78(119)106-68(77(118)96-44-74(92)115)46-131-47-75(116)98-64(36-51-27-29-55(113)30-28-51)85(126)107(5)50(4)76(117)102-66(40-73(91)114)88(129)110-33-16-25-70(110)84(125)101-62(39-54-43-93-48-97-54)80(121)103-63(35-49(2)3)87(128)109-32-15-24-69(109)83(124)100-61(37-52-41-94-58-20-12-10-18-56(52)58)79(120)105-67(45-112)81(122)104-65(86(127)108(72)6)38-53-42-95-59-21-13-11-19-57(53)59/h10-13,18-21,27-30,41-43,48-50,60-72,89,94-95,112-113,130H,7-9,14-17,22-26,31-40,44-47,90H2,1-6H3,(H2,91,114)(H2,92,115)(H,93,97)(H,96,118)(H,98,116)(H,99,123)(H,100,124)(H,101,125)(H,102,117)(H,103,121)(H,104,122)(H,105,120)(H,106,119)/t50-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72-,89?/m0/s1.

What are the key properties of (1S,4S,7S,13S,16S,19S,22S,25S,31R,34S,37R,43S,46S,49S)-N,49-bis(2-amino-2-oxoethyl)-34-(3-aminopropyl)-26-hydroxy-19-(hydroxymethyl)-43-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16,22-bis(1H-indol-3-ylmethyl)-24,45,46-trimethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,32,35,41,44,47,50-tridecaoxo-25-pentyl-39-thia-3,6,9,15,18,21,24,27,33,36,42,45,48,51-tetradecazatetracyclo[49.3.0.09,13.027,31]tetrapentacontane-37-carboxamide?

(1S,4S,7S,13S,16S,19S,22S,25S,31R,34S,37R,43S,46S,49S)-N,49-bis(2-amino-2-oxoethyl)-34-(3-aminopropyl)-26-hydroxy-19-(hydroxymethyl)-43-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16,22-bis(1H-indol-3-ylmethyl)-24,45,46-trimethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,32,35,41,44,47,50-tridecaoxo-25-pentyl-39-thia-3,6,9,15,18,21,24,27,33,36,42,45,48,51-tetradecazatetracyclo[49.3.0.09,13.027,31]tetrapentacontane-37-carboxamide has a molecular weight of 1838.17 g/mol, XLogP of -2.27, 23 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,31R,34S,37R,43S,46S,49S)-N,49-bis(2-amino-2-oxoethyl)-34-(3-aminopropyl)-26-hydroxy-19-(hydroxymethyl)-43-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-16,22-bis(1H-indol-3-ylmethyl)-24,45,46-trimethyl-7-(2-methylpropyl)-2,5,8,14,17,20,23,32,35,41,44,47,50-tridecaoxo-25-pentyl-39-thia-3,6,9,15,18,21,24,27,33,36,42,45,48,51-tetradecazatetracyclo[49.3.0.09,13.027,31]tetrapentacontane-37-carboxamide is sourced from PubChem (CID 163560513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).