(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

C35H49N5O8S — CID 135120252

IUPAC(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
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)CN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1
InChIInChI=1S/C35H49N5O8S/c1-21(2)16-28-35(45)38-29(17-24-8-12-26(48-6)13-9-24)34(44)36-23(5)33(43)39-30(22(3)4)19-40(20-31(41)37-28)32(42)18-25-10-14-27(15-11-25)49(7,46)47/h8-15,21-23,28-30H,16-20H2,1-7H3,(H,36,44)(H,37,41)(H,38,45)(H,39,43)/t23-,28+,29+,30-/m1/s1
InChIKeyPJFXYGGJGSFTBJ-UJLGHMMASA-N
MW699.87 g/mol
LogP1.39
Rot. Bonds9

About (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

(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 (PubChem CID 135120252) has the molecular formula C35H49N5O8S and a molecular weight of 699.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135120252
Molecular FormulaC35H49N5O8S
Molecular Weight699.87 g/mol
Exact Mass699.33
IUPAC Name(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
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)CN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1
InChIInChI=1S/C35H49N5O8S/c1-21(2)16-28-35(45)38-29(17-24-8-12-26(48-6)13-9-24)34(44)36-23(5)33(43)39-30(22(3)4)19-40(20-31(41)37-28)32(42)18-25-10-14-27(15-11-25)49(7,46)47/h8-15,21-23,28-30H,16-20H2,1-7H3,(H,36,44)(H,37,41)(H,38,45)(H,39,43)/t23-,28+,29+,30-/m1/s1
InChIKeyPJFXYGGJGSFTBJ-UJLGHMMASA-N
XLogP1.39
TPSA180.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.87
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 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
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
(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
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
(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,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,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
(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-13-[2-(3-chloro-4-hydroxyphenyl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135113225
(3S,6S,9R,15S)-3-benzyl-13-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135094939

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)CN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)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)-13-[2-(4-methylsulfonylphenyl)acetyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The InChIKey is PJFXYGGJGSFTBJ-UJLGHMMASA-N. The full InChI is InChI=1S/C35H49N5O8S/c1-21(2)16-28-35(45)38-29(17-24-8-12-26(48-6)13-9-24)34(44)36-23(5)33(43)39-30(22(3)4)19-40(20-31(41)37-28)32(42)18-25-10-14-27(15-11-25)49(7,46)47/h8-15,21-23,28-30H,16-20H2,1-7H3,(H,36,44)(H,37,41)(H,38,45)(H,39,43)/t23-,28+,29+,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 699.87 g/mol, XLogP of 1.39, 9 rotatable bonds, 4 hydrogen bond donors, and 8 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)-13-[2-(4-methylsulfonylphenyl)acetyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 135120252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).