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

C38H56N6O9 — CID 10930650

IUPACN-[(3S,9R,12S,13R,16S,19S,22S)-9-[(2S)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-propan-2-yl-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](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/C38H56N6O9/c1-9-22(4)31-37(50)44-19-11-13-28(44)36(49)43-18-10-12-27(43)35(48)42(7)29(20-25-14-16-26(52-8)17-15-25)33(46)40-30(21(2)3)38(51)53-23(5)32(34(47)41-31)39-24(6)45/h14-17,21-23,27-32H,9-13,18-20H2,1-8H3,(H,39,45)(H,40,46)(H,41,47)/t22-,23+,27-,28-,29-,30-,31+,32-/m0/s1
InChIKeyNCCHYDXMXHIKMK-FVOMNUFISA-N
MW740.90 g/mol
LogP1.17
Rot. Bonds7

About N-[(3S,9R,12S,13R,16S,19S,22S)-9-[(2S)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-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)-9-[(2S)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-propan-2-yl-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide (PubChem CID 10930650) has the molecular formula C38H56N6O9 and a molecular weight of 740.90 g/mol. Its IUPAC name is N-[(3S,9R,12S,13R,16S,19S,22S)-9-[(2S)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-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)-9-[(2S)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-propan-2-yl-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide
PubChem CID10930650
Molecular FormulaC38H56N6O9
Molecular Weight740.90 g/mol
Exact Mass740.41
IUPAC NameN-[(3S,9R,12S,13R,16S,19S,22S)-9-[(2S)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-propan-2-yl-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](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/C38H56N6O9/c1-9-22(4)31-37(50)44-19-11-13-28(44)36(49)43-18-10-12-27(43)35(48)42(7)29(20-25-14-16-26(52-8)17-15-25)33(46)40-30(21(2)3)38(51)53-23(5)32(34(47)41-31)39-24(6)45/h14-17,21-23,27-32H,9-13,18-20H2,1-8H3,(H,39,45)(H,40,46)(H,41,47)/t22-,23+,27-,28-,29-,30-,31+,32-/m0/s1
InChIKeyNCCHYDXMXHIKMK-FVOMNUFISA-N
XLogP1.17
TPSA183.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.90
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(3S,9R,12S,13R,16S,19S,22S)-9-[(2S)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-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)-9-[(2S)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-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)-9-[(2S)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-propan-2-yl-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide (CID 10930650) is N-[(3S,9R,12S,13R,16S,19S,22S)-9-[(2S)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-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)-9-[(2S)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-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)-9-[(2S)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-propan-2-yl-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](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)-9-[(2S)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-propan-2-yl-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide?
The InChIKey is NCCHYDXMXHIKMK-FVOMNUFISA-N. The full InChI is InChI=1S/C38H56N6O9/c1-9-22(4)31-37(50)44-19-11-13-28(44)36(49)43-18-10-12-27(43)35(48)42(7)29(20-25-14-16-26(52-8)17-15-25)33(46)40-30(21(2)3)38(51)53-23(5)32(34(47)41-31)39-24(6)45/h14-17,21-23,27-32H,9-13,18-20H2,1-8H3,(H,39,45)(H,40,46)(H,41,47)/t22-,23+,27-,28-,29-,30-,31+,32-/m0/s1.
What are the key properties of N-[(3S,9R,12S,13R,16S,19S,22S)-9-[(2S)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-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)-9-[(2S)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-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 740.90 g/mol, XLogP of 1.17, 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)-9-[(2S)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-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 10930650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).