3-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34R,41S,47R,50S,53S)-7-(2-aminoethyl)-22-(aminomethyl)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(2-carboxyethyl)-31-(carboxymethyl)-4-[[1-(carboxymethyl)indol-3-yl]methyl]-15-hydroxy-41-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-2,67-dimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,66-tetradecaoxo-59-oxa-45-thia-2,5,8,17,20,23,29,32,39,42,48,51,67-tridecazahexacyclo[51.12.2.255,58.013,17.025,29.034,39]nonahexaconta-55,57,61,68-tetraen-50-yl]propanoic acid

C97H123N19O27S — CID 162197978

About 3-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34R,41S,47R,50S,53S)-7-(2-aminoethyl)-22-(aminomethyl)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(2-carboxyethyl)-31-(carboxymethyl)-4-[[1-(carboxymethyl)indol-3-yl]methyl]-15-hydroxy-41-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-2,67-dimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,66-tetradecaoxo-59-oxa-45-thia-2,5,8,17,20,23,29,32,39,42,48,51,67-tridecazahexacyclo[51.12.2.255,58.013,17.025,29.034,39]nonahexaconta-55,57,61,68-tetraen-50-yl]propanoic acid

3-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34R,41S,47R,50S,53S)-7-(2-aminoethyl)-22-(aminomethyl)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(2-carboxyethyl)-31-(carboxymethyl)-4-[[1-(carboxymethyl)indol-3-yl]methyl]-15-hydroxy-41-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-2,67-dimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,66-tetradecaoxo-59-oxa-45-thia-2,5,8,17,20,23,29,32,39,42,48,51,67-tridecazahexacyclo[51.12.2.255,58.013,17.025,29.034,39]nonahexaconta-55,57,61,68-tetraen-50-yl]propanoic acid (PubChem CID 162197978) has the molecular formula C97H123N19O27S and a molecular weight of 2019.22 g/mol. Its IUPAC name is 3-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34R,41S,47R,50S,53S)-7-(2-aminoethyl)-22-(aminomethyl)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(2-carboxyethyl)-31-(carboxymethyl)-4-[[1-(carboxymethyl)indol-3-yl]methyl]-15-hydroxy-41-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-2,67-dimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,66-tetradecaoxo-59-oxa-45-thia-2,5,8,17,20,23,29,32,39,42,48,51,67-tridecazahexacyclo[51.12.2.255,58.013,17.025,29.034,39]nonahexaconta-55,57,61,68-tetraen-50-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34R,41S,47R,50S,53S)-7-(2-aminoethyl)-22-(aminomethyl)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(2-carboxyethyl)-31-(carboxymethyl)-4-[[1-(carboxymethyl)indol-3-yl]methyl]-15-hydroxy-41-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-2,67-dimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,66-tetradecaoxo-59-oxa-45-thia-2,5,8,17,20,23,29,32,39,42,48,51,67-tridecazahexacyclo[51.12.2.255,58.013,17.025,29.034,39]nonahexaconta-55,57,61,68-tetraen-50-yl]propanoic acid
• PubChem CID: 162197978
• Molecular Formula: C97H123N19O27S
• Molecular Weight: 2019.22 g/mol
• Exact Mass: 2017.86
• IUPAC Name: 3-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34R,41S,47R,50S,53S)-7-(2-aminoethyl)-22-(aminomethyl)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(2-carboxyethyl)-31-(carboxymethyl)-4-[[1-(carboxymethyl)indol-3-yl]methyl]-15-hydroxy-41-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-2,67-dimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,66-tetradecaoxo-59-oxa-45-thia-2,5,8,17,20,23,29,32,39,42,48,51,67-tridecazahexacyclo[51.12.2.255,58.013,17.025,29.034,39]nonahexaconta-55,57,61,68-tetraen-50-yl]propanoic acid
• SMILES: CN1C(=O)[C@H](Cc2cn(CC(=O)O)c3ccccc23)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2Cc3ccc(cc3)OCC=CCCC[C@H]1C(=O)N2C
• InChI: InChI=1S/C97H123N19O27S/c1-111-75-19-5-3-4-12-37-143-60-27-23-54(24-28-60)39-77(112(2)97(75)142)92(137)105-64(29-31-81(122)123)87(132)110-71(86(131)102-47-79(100)120)51-144-52-80(121)103-67(38-53-21-25-58(117)26-22-53)95(140)114-35-11-10-18-73(114)90(135)108-69(44-83(126)127)96(141)115-36-13-20-74(115)91(136)109-70(45-99)89(134)106-66(30-32-82(124)125)94(139)116-49-59(118)43-76(116)78(119)42-55(40-56-46-101-63-16-8-6-14-61(56)63)85(130)104-65(33-34-98)88(133)107-68(93(111)138)41-57-48-113(50-84(128)129)72-17-9-7-15-62(57)72/h4,6-9,12,14-17,21-28,46,48,55,59,64-71,73-77,101,117-118H,3,5,10-11,13,18-20,29-45,47,49-52,98-99H2,1-2H3,(H2,100,120)(H,102,131)(H,103,121)(H,104,130)(H,105,137)(H,106,134)(H,107,133)(H,108,135)(H,109,136)(H,110,132)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/t55-,59-,64+,65+,66+,67+,68+,69+,70+,71+,73-,74+,75+,76+,77+/m1/s1
• InChIKey: ZREYKDNICVSRAC-IVMLIATLSA-N
• XLogP: -2.40
• TPSA: 695.26 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2019.22
LogP ≤ 5	-2.40
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34R,41S,47R,50S,53S)-7-(2-aminoethyl)-22-(aminomethyl)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(2-carboxyethyl)-31-(carboxymethyl)-4-[[1-(carboxymethyl)indol-3-yl]methyl]-15-hydroxy-41-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-2,67-dimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,66-tetradecaoxo-59-oxa-45-thia-2,5,8,17,20,23,29,32,39,42,48,51,67-tridecazahexacyclo[51.12.2.255,58.013,17.025,29.034,39]nonahexaconta-55,57,61,68-tetraen-50-yl]propanoic acid?

The IUPAC name of 3-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34R,41S,47R,50S,53S)-7-(2-aminoethyl)-22-(aminomethyl)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(2-carboxyethyl)-31-(carboxymethyl)-4-[[1-(carboxymethyl)indol-3-yl]methyl]-15-hydroxy-41-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-2,67-dimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,66-tetradecaoxo-59-oxa-45-thia-2,5,8,17,20,23,29,32,39,42,48,51,67-tridecazahexacyclo[51.12.2.255,58.013,17.025,29.034,39]nonahexaconta-55,57,61,68-tetraen-50-yl]propanoic acid (CID 162197978) is 3-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34R,41S,47R,50S,53S)-7-(2-aminoethyl)-22-(aminomethyl)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(2-carboxyethyl)-31-(carboxymethyl)-4-[[1-(carboxymethyl)indol-3-yl]methyl]-15-hydroxy-41-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-2,67-dimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,66-tetradecaoxo-59-oxa-45-thia-2,5,8,17,20,23,29,32,39,42,48,51,67-tridecazahexacyclo[51.12.2.255,58.013,17.025,29.034,39]nonahexaconta-55,57,61,68-tetraen-50-yl]propanoic acid.

What is the SMILES notation for 3-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34R,41S,47R,50S,53S)-7-(2-aminoethyl)-22-(aminomethyl)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(2-carboxyethyl)-31-(carboxymethyl)-4-[[1-(carboxymethyl)indol-3-yl]methyl]-15-hydroxy-41-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-2,67-dimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,66-tetradecaoxo-59-oxa-45-thia-2,5,8,17,20,23,29,32,39,42,48,51,67-tridecazahexacyclo[51.12.2.255,58.013,17.025,29.034,39]nonahexaconta-55,57,61,68-tetraen-50-yl]propanoic acid?

The canonical SMILES for 3-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34R,41S,47R,50S,53S)-7-(2-aminoethyl)-22-(aminomethyl)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(2-carboxyethyl)-31-(carboxymethyl)-4-[[1-(carboxymethyl)indol-3-yl]methyl]-15-hydroxy-41-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-2,67-dimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,66-tetradecaoxo-59-oxa-45-thia-2,5,8,17,20,23,29,32,39,42,48,51,67-tridecazahexacyclo[51.12.2.255,58.013,17.025,29.034,39]nonahexaconta-55,57,61,68-tetraen-50-yl]propanoic acid is CN1C(=O)[C@H](Cc2cn(CC(=O)O)c3ccccc23)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2Cc3ccc(cc3)OCC=CCCC[C@H]1C(=O)N2C.

What is the InChIKey of 3-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34R,41S,47R,50S,53S)-7-(2-aminoethyl)-22-(aminomethyl)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(2-carboxyethyl)-31-(carboxymethyl)-4-[[1-(carboxymethyl)indol-3-yl]methyl]-15-hydroxy-41-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-2,67-dimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,66-tetradecaoxo-59-oxa-45-thia-2,5,8,17,20,23,29,32,39,42,48,51,67-tridecazahexacyclo[51.12.2.255,58.013,17.025,29.034,39]nonahexaconta-55,57,61,68-tetraen-50-yl]propanoic acid?

The InChIKey is ZREYKDNICVSRAC-IVMLIATLSA-N. The full InChI is InChI=1S/C97H123N19O27S/c1-111-75-19-5-3-4-12-37-143-60-27-23-54(24-28-60)39-77(112(2)97(75)142)92(137)105-64(29-31-81(122)123)87(132)110-71(86(131)102-47-79(100)120)51-144-52-80(121)103-67(38-53-21-25-58(117)26-22-53)95(140)114-35-11-10-18-73(114)90(135)108-69(44-83(126)127)96(141)115-36-13-20-74(115)91(136)109-70(45-99)89(134)106-66(30-32-82(124)125)94(139)116-49-59(118)43-76(116)78(119)42-55(40-56-46-101-63-16-8-6-14-61(56)63)85(130)104-65(33-34-98)88(133)107-68(93(111)138)41-57-48-113(50-84(128)129)72-17-9-7-15-62(57)72/h4,6-9,12,14-17,21-28,46,48,55,59,64-71,73-77,101,117-118H,3,5,10-11,13,18-20,29-45,47,49-52,98-99H2,1-2H3,(H2,100,120)(H,102,131)(H,103,121)(H,104,130)(H,105,137)(H,106,134)(H,107,133)(H,108,135)(H,109,136)(H,110,132)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/t55-,59-,64+,65+,66+,67+,68+,69+,70+,71+,73-,74+,75+,76+,77+/m1/s1.

What are the key properties of 3-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34R,41S,47R,50S,53S)-7-(2-aminoethyl)-22-(aminomethyl)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(2-carboxyethyl)-31-(carboxymethyl)-4-[[1-(carboxymethyl)indol-3-yl]methyl]-15-hydroxy-41-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-2,67-dimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,66-tetradecaoxo-59-oxa-45-thia-2,5,8,17,20,23,29,32,39,42,48,51,67-tridecazahexacyclo[51.12.2.255,58.013,17.025,29.034,39]nonahexaconta-55,57,61,68-tetraen-50-yl]propanoic acid?

3-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34R,41S,47R,50S,53S)-7-(2-aminoethyl)-22-(aminomethyl)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(2-carboxyethyl)-31-(carboxymethyl)-4-[[1-(carboxymethyl)indol-3-yl]methyl]-15-hydroxy-41-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-2,67-dimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,66-tetradecaoxo-59-oxa-45-thia-2,5,8,17,20,23,29,32,39,42,48,51,67-tridecazahexacyclo[51.12.2.255,58.013,17.025,29.034,39]nonahexaconta-55,57,61,68-tetraen-50-yl]propanoic acid has a molecular weight of 2019.22 g/mol, XLogP of -2.40, 22 rotatable bonds, 19 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34R,41S,47R,50S,53S)-7-(2-aminoethyl)-22-(aminomethyl)-47-[(2-amino-2-oxoethyl)carbamoyl]-19-(2-carboxyethyl)-31-(carboxymethyl)-4-[[1-(carboxymethyl)indol-3-yl]methyl]-15-hydroxy-41-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-2,67-dimethyl-3,6,9,12,18,21,24,30,33,40,43,49,52,66-tetradecaoxo-59-oxa-45-thia-2,5,8,17,20,23,29,32,39,42,48,51,67-tridecazahexacyclo[51.12.2.255,58.013,17.025,29.034,39]nonahexaconta-55,57,61,68-tetraen-50-yl]propanoic acid is sourced from PubChem (CID 162197978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).