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

C39H58N6O9 — CID 11083209

IUPACN-[(3S,9R,12S,13R,16S,19S,22S)-9-[(2S)-butan-2-yl]-16-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](NC(C)=O)[C@@H](C)OC1=O
InChIInChI=1S/C39H58N6O9/c1-9-22(3)31-38(51)45-20-12-14-29(45)37(50)44-19-11-13-28(44)36(49)43(7)30(21-26-15-17-27(53-8)18-16-26)34(47)42-32(23(4)10-2)39(52)54-24(5)33(35(48)41-31)40-25(6)46/h15-18,22-24,28-33H,9-14,19-21H2,1-8H3,(H,40,46)(H,41,48)(H,42,47)/t22-,23+,24+,28-,29-,30-,31+,32-,33-/m0/s1
InChIKeyWQAAJWSIZAAGHM-VPPZWIFGSA-N
MW754.93 g/mol
LogP1.56
Rot. Bonds8

About N-[(3S,9R,12S,13R,16S,19S,22S)-9-[(2S)-butan-2-yl]-16-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-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)-9-[(2S)-butan-2-yl]-16-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide (PubChem CID 11083209) has the molecular formula C39H58N6O9 and a molecular weight of 754.93 g/mol. Its IUPAC name is N-[(3S,9R,12S,13R,16S,19S,22S)-9-[(2S)-butan-2-yl]-16-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-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)-9-[(2S)-butan-2-yl]-16-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide
PubChem CID11083209
Molecular FormulaC39H58N6O9
Molecular Weight754.93 g/mol
Exact Mass754.43
IUPAC NameN-[(3S,9R,12S,13R,16S,19S,22S)-9-[(2S)-butan-2-yl]-16-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](NC(C)=O)[C@@H](C)OC1=O
InChIInChI=1S/C39H58N6O9/c1-9-22(3)31-38(51)45-20-12-14-29(45)37(50)44-19-11-13-28(44)36(49)43(7)30(21-26-15-17-27(53-8)18-16-26)34(47)42-32(23(4)10-2)39(52)54-24(5)33(35(48)41-31)40-25(6)46/h15-18,22-24,28-33H,9-14,19-21H2,1-8H3,(H,40,46)(H,41,48)(H,42,47)/t22-,23+,24+,28-,29-,30-,31+,32-,33-/m0/s1
InChIKeyWQAAJWSIZAAGHM-VPPZWIFGSA-N
XLogP1.56
TPSA183.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.93
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(3S,9R,12S,13R,16S,19S,22S)-9-[(2S)-butan-2-yl]-16-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-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)-9-[(2S)-butan-2-yl]-16-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-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)-9-[(2S)-butan-2-yl]-16-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide (CID 11083209) is N-[(3S,9R,12S,13R,16S,19S,22S)-9-[(2S)-butan-2-yl]-16-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-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)-9-[(2S)-butan-2-yl]-16-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-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)-9-[(2S)-butan-2-yl]-16-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide is CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](NC(C)=O)[C@@H](C)OC1=O.
What is the InChIKey of N-[(3S,9R,12S,13R,16S,19S,22S)-9-[(2S)-butan-2-yl]-16-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide?
The InChIKey is WQAAJWSIZAAGHM-VPPZWIFGSA-N. The full InChI is InChI=1S/C39H58N6O9/c1-9-22(3)31-38(51)45-20-12-14-29(45)37(50)44-19-11-13-28(44)36(49)43(7)30(21-26-15-17-27(53-8)18-16-26)34(47)42-32(23(4)10-2)39(52)54-24(5)33(35(48)41-31)40-25(6)46/h15-18,22-24,28-33H,9-14,19-21H2,1-8H3,(H,40,46)(H,41,48)(H,42,47)/t22-,23+,24+,28-,29-,30-,31+,32-,33-/m0/s1.
What are the key properties of N-[(3S,9R,12S,13R,16S,19S,22S)-9-[(2S)-butan-2-yl]-16-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-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)-9-[(2S)-butan-2-yl]-16-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide has a molecular weight of 754.93 g/mol, XLogP of 1.56, 8 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)-9-[(2S)-butan-2-yl]-16-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide is sourced from PubChem (CID 11083209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).