2-[(1S,4S,7R,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-2,5,8,11,14-pentaoxo-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosan-13-yl]-N-[(4,5-dimethyl-2-nitrophenyl)methyl]acetamide

C47H57N9O12 — CID 59073404

IUPAC2-[(1S,4S,7R,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-2,5,8,11,14-pentaoxo-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosan-13-yl]-N-[(4,5-dimethyl-2-nitrophenyl)methyl]acetamide
SMILESCc1cc(CNC(=O)C[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H]3O[C@@H]4OC(C)(C)OC4[C@@H]3NC2=O)c([N+](=O)[O-])cc1C
InChIInChI=1S/C47H57N9O12/c1-24-17-28(36(56(64)65)18-25(24)2)23-50-37(58)21-35-44(62)55-38-39(66-46-40(38)67-47(3,4)68-46)45(63)54-33(19-26-12-14-29(57)15-13-26)42(60)52-34(20-27-22-49-31-10-6-5-9-30(27)31)43(61)51-32(41(59)53-35)11-7-8-16-48/h5-6,9-10,12-15,17-18,22,32-35,38-40,46,49,57H,7-8,11,16,19-21,23,48H2,1-4H3,(H,50,58)(H,51,61)(H,52,60)(H,53,59)(H,54,63)(H,55,62)/t32-,33-,34+,35-,38+,39-,40?,46+/m0/s1
InChIKeyOIRBUFRXGHIFBH-WITRPADVSA-N
MW940.02 g/mol
LogP1.33
Rot. Bonds13

About 2-[(1S,4S,7R,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-2,5,8,11,14-pentaoxo-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosan-13-yl]-N-[(4,5-dimethyl-2-nitrophenyl)methyl]acetamide

2-[(1S,4S,7R,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-2,5,8,11,14-pentaoxo-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosan-13-yl]-N-[(4,5-dimethyl-2-nitrophenyl)methyl]acetamide (PubChem CID 59073404) has the molecular formula C47H57N9O12 and a molecular weight of 940.02 g/mol. Its IUPAC name is 2-[(1S,4S,7R,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-2,5,8,11,14-pentaoxo-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosan-13-yl]-N-[(4,5-dimethyl-2-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1S,4S,7R,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-2,5,8,11,14-pentaoxo-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosan-13-yl]-N-[(4,5-dimethyl-2-nitrophenyl)methyl]acetamide
PubChem CID59073404
Molecular FormulaC47H57N9O12
Molecular Weight940.02 g/mol
Exact Mass939.41
IUPAC Name2-[(1S,4S,7R,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-2,5,8,11,14-pentaoxo-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosan-13-yl]-N-[(4,5-dimethyl-2-nitrophenyl)methyl]acetamide
SMILESCc1cc(CNC(=O)C[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H]3O[C@@H]4OC(C)(C)OC4[C@@H]3NC2=O)c([N+](=O)[O-])cc1C
InChIInChI=1S/C47H57N9O12/c1-24-17-28(36(56(64)65)18-25(24)2)23-50-37(58)21-35-44(62)55-38-39(66-46-40(38)67-47(3,4)68-46)45(63)54-33(19-26-12-14-29(57)15-13-26)42(60)52-34(20-27-22-49-31-10-6-5-9-30(27)31)43(61)51-32(41(59)53-35)11-7-8-16-48/h5-6,9-10,12-15,17-18,22,32-35,38-40,46,49,57H,7-8,11,16,19-21,23,48H2,1-4H3,(H,50,58)(H,51,61)(H,52,60)(H,53,59)(H,54,63)(H,55,62)/t32-,33-,34+,35-,38+,39-,40?,46+/m0/s1
InChIKeyOIRBUFRXGHIFBH-WITRPADVSA-N
XLogP1.33
TPSA307.47 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.02
LogP ≤ 51.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,7R,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-2,5,8,11,14-pentaoxo-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosan-13-yl]-N-[(4,5-dimethyl-2-nitrophenyl)methyl]acetamide?
The IUPAC name of 2-[(1S,4S,7R,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-2,5,8,11,14-pentaoxo-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosan-13-yl]-N-[(4,5-dimethyl-2-nitrophenyl)methyl]acetamide (CID 59073404) is 2-[(1S,4S,7R,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-2,5,8,11,14-pentaoxo-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosan-13-yl]-N-[(4,5-dimethyl-2-nitrophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1S,4S,7R,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-2,5,8,11,14-pentaoxo-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosan-13-yl]-N-[(4,5-dimethyl-2-nitrophenyl)methyl]acetamide?
The canonical SMILES for 2-[(1S,4S,7R,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-2,5,8,11,14-pentaoxo-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosan-13-yl]-N-[(4,5-dimethyl-2-nitrophenyl)methyl]acetamide is Cc1cc(CNC(=O)C[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H]3O[C@@H]4OC(C)(C)OC4[C@@H]3NC2=O)c([N+](=O)[O-])cc1C.
What is the InChIKey of 2-[(1S,4S,7R,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-2,5,8,11,14-pentaoxo-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosan-13-yl]-N-[(4,5-dimethyl-2-nitrophenyl)methyl]acetamide?
The InChIKey is OIRBUFRXGHIFBH-WITRPADVSA-N. The full InChI is InChI=1S/C47H57N9O12/c1-24-17-28(36(56(64)65)18-25(24)2)23-50-37(58)21-35-44(62)55-38-39(66-46-40(38)67-47(3,4)68-46)45(63)54-33(19-26-12-14-29(57)15-13-26)42(60)52-34(20-27-22-49-31-10-6-5-9-30(27)31)43(61)51-32(41(59)53-35)11-7-8-16-48/h5-6,9-10,12-15,17-18,22,32-35,38-40,46,49,57H,7-8,11,16,19-21,23,48H2,1-4H3,(H,50,58)(H,51,61)(H,52,60)(H,53,59)(H,54,63)(H,55,62)/t32-,33-,34+,35-,38+,39-,40?,46+/m0/s1.
What are the key properties of 2-[(1S,4S,7R,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-2,5,8,11,14-pentaoxo-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosan-13-yl]-N-[(4,5-dimethyl-2-nitrophenyl)methyl]acetamide?
2-[(1S,4S,7R,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-2,5,8,11,14-pentaoxo-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosan-13-yl]-N-[(4,5-dimethyl-2-nitrophenyl)methyl]acetamide has a molecular weight of 940.02 g/mol, XLogP of 1.33, 13 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,7R,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-2,5,8,11,14-pentaoxo-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosan-13-yl]-N-[(4,5-dimethyl-2-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 59073404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).