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

C37H54N6O9 — CID 10974616

IUPACN-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-propan-2-yl-9-propyl-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide
SMILESCCC[C@H]1NC(=O)[C@@H](NC(C)=O)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C37H54N6O9/c1-8-11-26-34(47)42-18-10-13-28(42)36(49)43-19-9-12-27(43)35(48)41(6)29(20-24-14-16-25(51-7)17-15-24)32(45)40-30(21(2)3)37(50)52-22(4)31(33(46)39-26)38-23(5)44/h14-17,21-22,26-31H,8-13,18-20H2,1-7H3,(H,38,44)(H,39,46)(H,40,45)/t22-,26-,27+,28+,29+,30+,31+/m1/s1
InChIKeyWQYQLZJEDBPTDY-KZELWVORSA-N
MW726.87 g/mol
LogP0.92
Rot. Bonds7

About N-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-propan-2-yl-9-propyl-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-16-propan-2-yl-9-propyl-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide (PubChem CID 10974616) 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-16-propan-2-yl-9-propyl-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-16-propan-2-yl-9-propyl-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide
PubChem CID10974616
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-16-propan-2-yl-9-propyl-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide
SMILESCCC[C@H]1NC(=O)[C@@H](NC(C)=O)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C37H54N6O9/c1-8-11-26-34(47)42-18-10-13-28(42)36(49)43-19-9-12-27(43)35(48)41(6)29(20-24-14-16-25(51-7)17-15-24)32(45)40-30(21(2)3)37(50)52-22(4)31(33(46)39-26)38-23(5)44/h14-17,21-22,26-31H,8-13,18-20H2,1-7H3,(H,38,44)(H,39,46)(H,40,45)/t22-,26-,27+,28+,29+,30+,31+/m1/s1
InChIKeyWQYQLZJEDBPTDY-KZELWVORSA-N
XLogP0.92
TPSA183.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.87
LogP ≤ 50.92
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-16-propan-2-yl-9-propyl-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-16-propan-2-yl-9-propyl-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-16-propan-2-yl-9-propyl-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide (CID 10974616) is N-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-propan-2-yl-9-propyl-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-16-propan-2-yl-9-propyl-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-16-propan-2-yl-9-propyl-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide is CCC[C@H]1NC(=O)[C@@H](NC(C)=O)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O.
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-16-propan-2-yl-9-propyl-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide?
The InChIKey is WQYQLZJEDBPTDY-KZELWVORSA-N. The full InChI is InChI=1S/C37H54N6O9/c1-8-11-26-34(47)42-18-10-13-28(42)36(49)43-19-9-12-27(43)35(48)41(6)29(20-24-14-16-25(51-7)17-15-24)32(45)40-30(21(2)3)37(50)52-22(4)31(33(46)39-26)38-23(5)44/h14-17,21-22,26-31H,8-13,18-20H2,1-7H3,(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-16-propan-2-yl-9-propyl-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-16-propan-2-yl-9-propyl-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 0.92, 7 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-16-propan-2-yl-9-propyl-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide is sourced from PubChem (CID 10974616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).