N-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-9,16-di(propan-2-yl)-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide

C37H54N6O9 — CID 166635445

IUPACN-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-9,16-di(propan-2-yl)-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide
SMILESCOc1ccc(C[C@H]2C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N2C)cc1
InChIInChI=1S/C37H54N6O9/c1-20(2)29-36(49)43-18-10-12-27(43)35(48)42-17-9-11-26(42)34(47)41(7)28(19-24-13-15-25(51-8)16-14-24)32(45)40-30(21(3)4)37(50)52-22(5)31(33(46)39-29)38-23(6)44/h13-16,20-22,26-31H,9-12,17-19H2,1-8H3,(H,38,44)(H,39,46)(H,40,45)/t22-,26+,27+,28+,29-,30+,31+/m1/s1
InChIKeyQDLQNCCOPGFZAQ-XIORJYECSA-N
MW726.87 g/mol
LogP0.78
Rot. Bonds6

About N-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-9,16-di(propan-2-yl)-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide

N-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-9,16-di(propan-2-yl)-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide (PubChem CID 166635445) has the molecular formula C37H54N6O9 and a molecular weight of 726.87 g/mol. Its IUPAC name is N-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-9,16-di(propan-2-yl)-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-9,16-di(propan-2-yl)-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide
PubChem CID166635445
Molecular FormulaC37H54N6O9
Molecular Weight726.87 g/mol
Exact Mass726.40
IUPAC NameN-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-9,16-di(propan-2-yl)-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide
SMILESCOc1ccc(C[C@H]2C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N2C)cc1
InChIInChI=1S/C37H54N6O9/c1-20(2)29-36(49)43-18-10-12-27(43)35(48)42-17-9-11-26(42)34(47)41(7)28(19-24-13-15-25(51-8)16-14-24)32(45)40-30(21(3)4)37(50)52-22(5)31(33(46)39-29)38-23(6)44/h13-16,20-22,26-31H,9-12,17-19H2,1-8H3,(H,38,44)(H,39,46)(H,40,45)/t22-,26+,27+,28+,29-,30+,31+/m1/s1
InChIKeyQDLQNCCOPGFZAQ-XIORJYECSA-N
XLogP0.78
TPSA183.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.87
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-9,16-di(propan-2-yl)-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-9,16-di(propan-2-yl)-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide?
The IUPAC name of N-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-9,16-di(propan-2-yl)-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide (CID 166635445) is N-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-9,16-di(propan-2-yl)-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide.
What is the SMILES notation for N-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-9,16-di(propan-2-yl)-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide?
The canonical SMILES for N-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-9,16-di(propan-2-yl)-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide is COc1ccc(C[C@H]2C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N2C)cc1.
What is the InChIKey of N-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-9,16-di(propan-2-yl)-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide?
The InChIKey is QDLQNCCOPGFZAQ-XIORJYECSA-N. The full InChI is InChI=1S/C37H54N6O9/c1-20(2)29-36(49)43-18-10-12-27(43)35(48)42-17-9-11-26(42)34(47)41(7)28(19-24-13-15-25(51-8)16-14-24)32(45)40-30(21(3)4)37(50)52-22(5)31(33(46)39-29)38-23(6)44/h13-16,20-22,26-31H,9-12,17-19H2,1-8H3,(H,38,44)(H,39,46)(H,40,45)/t22-,26+,27+,28+,29-,30+,31+/m1/s1.
What are the key properties of N-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-9,16-di(propan-2-yl)-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide?
N-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-9,16-di(propan-2-yl)-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide has a molecular weight of 726.87 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-9,16-di(propan-2-yl)-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide is sourced from PubChem (CID 166635445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).