(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-[2-(1,2,4-triazol-4-yl)benzoyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

C35H46N8O6 — CID 135094467

IUPAC(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-[2-(1,2,4-triazol-4-yl)benzoyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)CN(C(=O)c3ccccc3-n3cnnc3)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1
InChIInChI=1S/C35H46N8O6/c1-21(2)15-27-34(47)40-28(16-24-11-13-25(49-6)14-12-24)33(46)38-23(5)32(45)41-29(22(3)4)17-42(18-31(44)39-27)35(48)26-9-7-8-10-30(26)43-19-36-37-20-43/h7-14,19-23,27-29H,15-18H2,1-6H3,(H,38,46)(H,39,44)(H,40,47)(H,41,45)/t23-,27+,28+,29-/m1/s1
InChIKeySRYKLLKIEHNAMA-FQYQUSJJSA-N
MW674.80 g/mol
LogP1.64
Rot. Bonds8

About (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-[2-(1,2,4-triazol-4-yl)benzoyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-[2-(1,2,4-triazol-4-yl)benzoyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (PubChem CID 135094467) has the molecular formula C35H46N8O6 and a molecular weight of 674.80 g/mol. Its IUPAC name is (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-[2-(1,2,4-triazol-4-yl)benzoyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-[2-(1,2,4-triazol-4-yl)benzoyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
PubChem CID135094467
Molecular FormulaC35H46N8O6
Molecular Weight674.80 g/mol
Exact Mass674.35
IUPAC Name(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-[2-(1,2,4-triazol-4-yl)benzoyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)CN(C(=O)c3ccccc3-n3cnnc3)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1
InChIInChI=1S/C35H46N8O6/c1-21(2)15-27-34(47)40-28(16-24-11-13-25(49-6)14-12-24)33(46)38-23(5)32(45)41-29(22(3)4)17-42(18-31(44)39-27)35(48)26-9-7-8-10-30(26)43-19-36-37-20-43/h7-14,19-23,27-29H,15-18H2,1-6H3,(H,38,46)(H,39,44)(H,40,47)(H,41,45)/t23-,27+,28+,29-/m1/s1
InChIKeySRYKLLKIEHNAMA-FQYQUSJJSA-N
XLogP1.64
TPSA176.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.80
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-[2-(1,2,4-triazol-4-yl)benzoyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone with MolForge

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Related Compounds

(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(thiophene-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135118854
(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-13-[2-(4-methylsulfonylphenyl)acetyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135120252
(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135100106
(3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-16-(5-methyl-1,3-oxazole-4-carbonyl)-9-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 135093461
(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(pyridin-2-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135090060
(3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-18-propan-2-yl-16-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 135118850
(3R,6S,9S,15S)-13-[2-(2-methoxyethylamino)-1-methylbenzimidazole-5-carbonyl]-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135102520
N-[4-[(5R,8S,11S,14R,17S)-5-(1H-indol-3-ylmethyl)-11-[(4-methoxyphenyl)methyl]-14-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4-oxobutyl]acetamide
CID 135114751
2-methoxy-5-[[(5S,8S,11R,14S)-8-[(4-methoxyphenyl)methyl]-11-methyl-5-(2-methylpropyl)-3,6,9,12-tetraoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-1-yl]sulfonyl]-N-methylbenzamide
CID 135103010
(5R,8S,14S)-14-benzyl-10-[5-(4-methoxyphenyl)furan-2-carbonyl]-5,17-dimethyl-8-propan-2-yl-1,4,7,10,13,16,18-heptazabicyclo[13.3.0]octadeca-15,17-diene-3,6,12-trione
CID 135107056
(3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135113560
(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 24778037

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-[2-(1,2,4-triazol-4-yl)benzoyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The IUPAC name of (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-[2-(1,2,4-triazol-4-yl)benzoyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (CID 135094467) is (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-[2-(1,2,4-triazol-4-yl)benzoyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-[2-(1,2,4-triazol-4-yl)benzoyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-[2-(1,2,4-triazol-4-yl)benzoyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is COc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)CN(C(=O)c3ccccc3-n3cnnc3)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1.
What is the InChIKey of (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-[2-(1,2,4-triazol-4-yl)benzoyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The InChIKey is SRYKLLKIEHNAMA-FQYQUSJJSA-N. The full InChI is InChI=1S/C35H46N8O6/c1-21(2)15-27-34(47)40-28(16-24-11-13-25(49-6)14-12-24)33(46)38-23(5)32(45)41-29(22(3)4)17-42(18-31(44)39-27)35(48)26-9-7-8-10-30(26)43-19-36-37-20-43/h7-14,19-23,27-29H,15-18H2,1-6H3,(H,38,46)(H,39,44)(H,40,47)(H,41,45)/t23-,27+,28+,29-/m1/s1.
What are the key properties of (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-[2-(1,2,4-triazol-4-yl)benzoyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-[2-(1,2,4-triazol-4-yl)benzoyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone has a molecular weight of 674.80 g/mol, XLogP of 1.64, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-[2-(1,2,4-triazol-4-yl)benzoyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 135094467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).