N-[(3R,6R,9R,15S,16R,19R,22R)-6-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-16,20-dimethyl-2,5,8,14,18,21-hexaoxo-3-propan-2-yl-17-oxa-1,4,7,13,20-pentazatricyclo[20.3.0.09,13]pentacosan-15-yl]acetamide

C38H56N6O9 — CID 95224265

IUPACN-[(3R,6R,9R,15S,16R,19R,22R)-6-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-16,20-dimethyl-2,5,8,14,18,21-hexaoxo-3-propan-2-yl-17-oxa-1,4,7,13,20-pentazatricyclo[20.3.0.09,13]pentacosan-15-yl]acetamide
SMILESCC[C@@H](C)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(C)=O)[C@@H](C)OC(=O)[C@@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)NC1=O
InChIInChI=1S/C38H56N6O9/c1-9-22(4)31-34(47)40-30(21(2)3)36(49)44-19-11-13-28(44)35(48)42(7)29(20-25-14-16-26(52-8)17-15-25)38(51)53-23(5)32(39-24(6)45)37(50)43-18-10-12-27(43)33(46)41-31/h14-17,21-23,27-32H,9-13,18-20H2,1-8H3,(H,39,45)(H,40,47)(H,41,46)/t22-,23-,27-,28-,29-,30-,31-,32+/m1/s1
InChIKeyJEQWQKAKFXGXKA-JLNPWLNSSA-N
MW740.90 g/mol
LogP1.17
Rot. Bonds7

About N-[(3R,6R,9R,15S,16R,19R,22R)-6-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-16,20-dimethyl-2,5,8,14,18,21-hexaoxo-3-propan-2-yl-17-oxa-1,4,7,13,20-pentazatricyclo[20.3.0.09,13]pentacosan-15-yl]acetamide

N-[(3R,6R,9R,15S,16R,19R,22R)-6-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-16,20-dimethyl-2,5,8,14,18,21-hexaoxo-3-propan-2-yl-17-oxa-1,4,7,13,20-pentazatricyclo[20.3.0.09,13]pentacosan-15-yl]acetamide (PubChem CID 95224265) has the molecular formula C38H56N6O9 and a molecular weight of 740.90 g/mol. Its IUPAC name is N-[(3R,6R,9R,15S,16R,19R,22R)-6-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-16,20-dimethyl-2,5,8,14,18,21-hexaoxo-3-propan-2-yl-17-oxa-1,4,7,13,20-pentazatricyclo[20.3.0.09,13]pentacosan-15-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,6R,9R,15S,16R,19R,22R)-6-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-16,20-dimethyl-2,5,8,14,18,21-hexaoxo-3-propan-2-yl-17-oxa-1,4,7,13,20-pentazatricyclo[20.3.0.09,13]pentacosan-15-yl]acetamide
PubChem CID95224265
Molecular FormulaC38H56N6O9
Molecular Weight740.90 g/mol
Exact Mass740.41
IUPAC NameN-[(3R,6R,9R,15S,16R,19R,22R)-6-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-16,20-dimethyl-2,5,8,14,18,21-hexaoxo-3-propan-2-yl-17-oxa-1,4,7,13,20-pentazatricyclo[20.3.0.09,13]pentacosan-15-yl]acetamide
SMILESCC[C@@H](C)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(C)=O)[C@@H](C)OC(=O)[C@@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)NC1=O
InChIInChI=1S/C38H56N6O9/c1-9-22(4)31-34(47)40-30(21(2)3)36(49)44-19-11-13-28(44)35(48)42(7)29(20-25-14-16-26(52-8)17-15-25)38(51)53-23(5)32(39-24(6)45)37(50)43-18-10-12-27(43)33(46)41-31/h14-17,21-23,27-32H,9-13,18-20H2,1-8H3,(H,39,45)(H,40,47)(H,41,46)/t22-,23-,27-,28-,29-,30-,31-,32+/m1/s1
InChIKeyJEQWQKAKFXGXKA-JLNPWLNSSA-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-[(3R,6R,9R,15S,16R,19R,22R)-6-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-16,20-dimethyl-2,5,8,14,18,21-hexaoxo-3-propan-2-yl-17-oxa-1,4,7,13,20-pentazatricyclo[20.3.0.09,13]pentacosan-15-yl]acetamide with MolForge

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Related Compounds

N-[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]acetamide
CID 10795679
N-[(3S,9R,12S,13R,16S,19S,22S)-19-benzyl-9-[(2S)-butan-2-yl]-13-methyl-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 11028873
N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide
CID 162815573
N-[(3R,6S,9R,15S,18R,21S,24S,25R,28S)-21-benzyl-3-[(4-hydroxyphenyl)methyl]-4,25-dimethyl-6,18-bis(2-methylpropyl)-2,5,8,14,17,20,23,27-octaoxo-15-propan-2-yl-26-oxa-1,4,7,13,16,19,22-heptazatricyclo[26.3.0.09,13]hentriacontan-24-yl]acetamide
CID 162882378
N-[(3S,6S,8S,12S,13R,16R,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-3-oxobutanamide
CID 15969210
(3S,6S,11S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone
CID 142105784
N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,25-dibenzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12-(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]-3-methylbutanamide
CID 139590182
N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]butanamide
CID 162815572
(2S)-N-[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 59680816
1,1,1,3,3,3-hexafluoropropan-2-yl N-[(3S,6S,8S,12S,13R,16R,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamate
CID 15970390
(3S,6S,10S,11S,14S,15R,18S)-14-amino-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosane-2,5,8,13,17,20-hexone
CID 11158519
tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]carbamate
CID 177458829

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6R,9R,15S,16R,19R,22R)-6-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-16,20-dimethyl-2,5,8,14,18,21-hexaoxo-3-propan-2-yl-17-oxa-1,4,7,13,20-pentazatricyclo[20.3.0.09,13]pentacosan-15-yl]acetamide?
The IUPAC name of N-[(3R,6R,9R,15S,16R,19R,22R)-6-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-16,20-dimethyl-2,5,8,14,18,21-hexaoxo-3-propan-2-yl-17-oxa-1,4,7,13,20-pentazatricyclo[20.3.0.09,13]pentacosan-15-yl]acetamide (CID 95224265) is N-[(3R,6R,9R,15S,16R,19R,22R)-6-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-16,20-dimethyl-2,5,8,14,18,21-hexaoxo-3-propan-2-yl-17-oxa-1,4,7,13,20-pentazatricyclo[20.3.0.09,13]pentacosan-15-yl]acetamide.
What is the SMILES notation for N-[(3R,6R,9R,15S,16R,19R,22R)-6-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-16,20-dimethyl-2,5,8,14,18,21-hexaoxo-3-propan-2-yl-17-oxa-1,4,7,13,20-pentazatricyclo[20.3.0.09,13]pentacosan-15-yl]acetamide?
The canonical SMILES for N-[(3R,6R,9R,15S,16R,19R,22R)-6-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-16,20-dimethyl-2,5,8,14,18,21-hexaoxo-3-propan-2-yl-17-oxa-1,4,7,13,20-pentazatricyclo[20.3.0.09,13]pentacosan-15-yl]acetamide is CC[C@@H](C)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(C)=O)[C@@H](C)OC(=O)[C@@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)NC1=O.
What is the InChIKey of N-[(3R,6R,9R,15S,16R,19R,22R)-6-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-16,20-dimethyl-2,5,8,14,18,21-hexaoxo-3-propan-2-yl-17-oxa-1,4,7,13,20-pentazatricyclo[20.3.0.09,13]pentacosan-15-yl]acetamide?
The InChIKey is JEQWQKAKFXGXKA-JLNPWLNSSA-N. The full InChI is InChI=1S/C38H56N6O9/c1-9-22(4)31-34(47)40-30(21(2)3)36(49)44-19-11-13-28(44)35(48)42(7)29(20-25-14-16-26(52-8)17-15-25)38(51)53-23(5)32(39-24(6)45)37(50)43-18-10-12-27(43)33(46)41-31/h14-17,21-23,27-32H,9-13,18-20H2,1-8H3,(H,39,45)(H,40,47)(H,41,46)/t22-,23-,27-,28-,29-,30-,31-,32+/m1/s1.
What are the key properties of N-[(3R,6R,9R,15S,16R,19R,22R)-6-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-16,20-dimethyl-2,5,8,14,18,21-hexaoxo-3-propan-2-yl-17-oxa-1,4,7,13,20-pentazatricyclo[20.3.0.09,13]pentacosan-15-yl]acetamide?
N-[(3R,6R,9R,15S,16R,19R,22R)-6-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-16,20-dimethyl-2,5,8,14,18,21-hexaoxo-3-propan-2-yl-17-oxa-1,4,7,13,20-pentazatricyclo[20.3.0.09,13]pentacosan-15-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-[(3R,6R,9R,15S,16R,19R,22R)-6-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-16,20-dimethyl-2,5,8,14,18,21-hexaoxo-3-propan-2-yl-17-oxa-1,4,7,13,20-pentazatricyclo[20.3.0.09,13]pentacosan-15-yl]acetamide is sourced from PubChem (CID 95224265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).