2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,41S,47R,50S,53S,58Z)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-41-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,50,65-trimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,64-tetradecaoxo-45-thia-2,5,8,17,20,23,29,32,36,39,42,48,51,65-tetradecazapentacyclo[51.10.2.013,17.025,29.034,39]pentahexacont-58-en-31-yl]acetic acid

C91H119N21O22S — CID 159874418

About 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,41S,47R,50S,53S,58Z)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-41-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,50,65-trimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,64-tetradecaoxo-45-thia-2,5,8,17,20,23,29,32,36,39,42,48,51,65-tetradecazapentacyclo[51.10.2.013,17.025,29.034,39]pentahexacont-58-en-31-yl]acetic acid

2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,41S,47R,50S,53S,58Z)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-41-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,50,65-trimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,64-tetradecaoxo-45-thia-2,5,8,17,20,23,29,32,36,39,42,48,51,65-tetradecazapentacyclo[51.10.2.013,17.025,29.034,39]pentahexacont-58-en-31-yl]acetic acid (PubChem CID 159874418) has the molecular formula C91H119N21O22S and a molecular weight of 1891.14 g/mol. Its IUPAC name is 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,41S,47R,50S,53S,58Z)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-41-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,50,65-trimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,64-tetradecaoxo-45-thia-2,5,8,17,20,23,29,32,36,39,42,48,51,65-tetradecazapentacyclo[51.10.2.013,17.025,29.034,39]pentahexacont-58-en-31-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,41S,47R,50S,53S,58Z)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-41-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,50,65-trimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,64-tetradecaoxo-45-thia-2,5,8,17,20,23,29,32,36,39,42,48,51,65-tetradecazapentacyclo[51.10.2.013,17.025,29.034,39]pentahexacont-58-en-31-yl]acetic acid
• PubChem CID: 159874418
• Molecular Formula: C91H119N21O22S
• Molecular Weight: 1891.14 g/mol
• Exact Mass: 1889.86
• IUPAC Name: 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,41S,47R,50S,53S,58Z)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-41-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,50,65-trimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,64-tetradecaoxo-45-thia-2,5,8,17,20,23,29,32,36,39,42,48,51,65-tetradecazapentacyclo[51.10.2.013,17.025,29.034,39]pentahexacont-58-en-31-yl]acetic acid
• SMILES: C[C@@H]1NC(=O)[C@@H]2CCCC/C=C\CCCC[C@@H](C(=O)N2C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CNCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C91H119N21O22S/c1-50-79(122)107-68(81(124)98-44-76(93)118)47-135-48-77(119)101-64(33-51-24-26-56(114)27-25-51)89(132)111-32-30-94-43-73(111)86(129)105-66(39-78(120)121)90(133)110-31-16-23-70(110)85(128)103-63(37-55-42-95-49-99-55)82(125)102-62(28-29-75(92)117)88(131)112-45-57(115)38-72(112)74(116)36-52(34-53-40-96-60-19-14-12-17-58(53)60)80(123)106-67(46-113)83(126)104-65(35-54-41-97-61-20-15-13-18-59(54)61)87(130)109(3)71-22-11-9-7-5-4-6-8-10-21-69(84(127)100-50)108(2)91(71)134/h4-5,12-15,17-20,24-27,40-42,49-50,52,57,62-73,94,96-97,113-115H,6-11,16,21-23,28-39,43-48H2,1-3H3,(H2,92,117)(H2,93,118)(H,95,99)(H,98,124)(H,100,127)(H,101,119)(H,102,125)(H,103,128)(H,104,126)(H,105,129)(H,106,123)(H,107,122)(H,120,121)/b5-4-/t50-,52+,57+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1
• InChIKey: NSSKASBBFLOSNT-FJFJROPPSA-N
• XLogP: -3.00
• TPSA: 636.98 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1891.14
LogP ≤ 5	-3.00
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,41S,47R,50S,53S,58Z)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-41-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,50,65-trimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,64-tetradecaoxo-45-thia-2,5,8,17,20,23,29,32,36,39,42,48,51,65-tetradecazapentacyclo[51.10.2.013,17.025,29.034,39]pentahexacont-58-en-31-yl]acetic acid?

The IUPAC name of 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,41S,47R,50S,53S,58Z)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-41-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,50,65-trimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,64-tetradecaoxo-45-thia-2,5,8,17,20,23,29,32,36,39,42,48,51,65-tetradecazapentacyclo[51.10.2.013,17.025,29.034,39]pentahexacont-58-en-31-yl]acetic acid (CID 159874418) is 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,41S,47R,50S,53S,58Z)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-41-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,50,65-trimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,64-tetradecaoxo-45-thia-2,5,8,17,20,23,29,32,36,39,42,48,51,65-tetradecazapentacyclo[51.10.2.013,17.025,29.034,39]pentahexacont-58-en-31-yl]acetic acid.

What is the SMILES notation for 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,41S,47R,50S,53S,58Z)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-41-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,50,65-trimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,64-tetradecaoxo-45-thia-2,5,8,17,20,23,29,32,36,39,42,48,51,65-tetradecazapentacyclo[51.10.2.013,17.025,29.034,39]pentahexacont-58-en-31-yl]acetic acid?

The canonical SMILES for 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,41S,47R,50S,53S,58Z)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-41-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,50,65-trimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,64-tetradecaoxo-45-thia-2,5,8,17,20,23,29,32,36,39,42,48,51,65-tetradecazapentacyclo[51.10.2.013,17.025,29.034,39]pentahexacont-58-en-31-yl]acetic acid is C[C@@H]1NC(=O)[C@@H]2CCCC/C=C\CCCC[C@@H](C(=O)N2C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CNCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,41S,47R,50S,53S,58Z)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-41-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,50,65-trimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,64-tetradecaoxo-45-thia-2,5,8,17,20,23,29,32,36,39,42,48,51,65-tetradecazapentacyclo[51.10.2.013,17.025,29.034,39]pentahexacont-58-en-31-yl]acetic acid?

The InChIKey is NSSKASBBFLOSNT-FJFJROPPSA-N. The full InChI is InChI=1S/C91H119N21O22S/c1-50-79(122)107-68(81(124)98-44-76(93)118)47-135-48-77(119)101-64(33-51-24-26-56(114)27-25-51)89(132)111-32-30-94-43-73(111)86(129)105-66(39-78(120)121)90(133)110-31-16-23-70(110)85(128)103-63(37-55-42-95-49-99-55)82(125)102-62(28-29-75(92)117)88(131)112-45-57(115)38-72(112)74(116)36-52(34-53-40-96-60-19-14-12-17-58(53)60)80(123)106-67(46-113)83(126)104-65(35-54-41-97-61-20-15-13-18-59(54)61)87(130)109(3)71-22-11-9-7-5-4-6-8-10-21-69(84(127)100-50)108(2)91(71)134/h4-5,12-15,17-20,24-27,40-42,49-50,52,57,62-73,94,96-97,113-115H,6-11,16,21-23,28-39,43-48H2,1-3H3,(H2,92,117)(H2,93,118)(H,95,99)(H,98,124)(H,100,127)(H,101,119)(H,102,125)(H,103,128)(H,104,126)(H,105,129)(H,106,123)(H,107,122)(H,120,121)/b5-4-/t50-,52+,57+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1.

What are the key properties of 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,41S,47R,50S,53S,58Z)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-41-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,50,65-trimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,64-tetradecaoxo-45-thia-2,5,8,17,20,23,29,32,36,39,42,48,51,65-tetradecazapentacyclo[51.10.2.013,17.025,29.034,39]pentahexacont-58-en-31-yl]acetic acid?

2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,41S,47R,50S,53S,58Z)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-41-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,50,65-trimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,64-tetradecaoxo-45-thia-2,5,8,17,20,23,29,32,36,39,42,48,51,65-tetradecazapentacyclo[51.10.2.013,17.025,29.034,39]pentahexacont-58-en-31-yl]acetic acid has a molecular weight of 1891.14 g/mol, XLogP of -3.00, 17 rotatable bonds, 19 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,41S,47R,50S,53S,58Z)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-41-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,50,65-trimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,64-tetradecaoxo-45-thia-2,5,8,17,20,23,29,32,36,39,42,48,51,65-tetradecazapentacyclo[51.10.2.013,17.025,29.034,39]pentahexacont-58-en-31-yl]acetic acid is sourced from PubChem (CID 159874418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).