(1R,2S,8R,11S,15R)-11-benzyl-17-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione

C34H44N4O6S — CID 157015161

IUPAC(1R,2S,8R,11S,15R)-11-benzyl-17-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N2C3)c2c1CCCC2
InChIInChI=1S/C34H44N4O6S/c1-22-33(40)36-28(18-23-9-4-3-5-10-23)34(41)38-20-24-17-25(29(38)13-8-14-32(39)35-22)21-37(19-24)45(42,43)31-16-15-30(44-2)26-11-6-7-12-27(26)31/h3-5,9-10,15-16,22,24-25,28-29H,6-8,11-14,17-21H2,1-2H3,(H,35,39)(H,36,40)/t22-,24+,25-,28+,29+/m1/s1
InChIKeyMTRUITRSADBUER-VTUXGGFFSA-N
MW636.82 g/mol
LogP2.83
Rot. Bonds5

About (1R,2S,8R,11S,15R)-11-benzyl-17-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione

(1R,2S,8R,11S,15R)-11-benzyl-17-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione (PubChem CID 157015161) has the molecular formula C34H44N4O6S and a molecular weight of 636.82 g/mol. Its IUPAC name is (1R,2S,8R,11S,15R)-11-benzyl-17-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione.

Molecular Properties

Compound Name(1R,2S,8R,11S,15R)-11-benzyl-17-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
PubChem CID157015161
Molecular FormulaC34H44N4O6S
Molecular Weight636.82 g/mol
Exact Mass636.30
IUPAC Name(1R,2S,8R,11S,15R)-11-benzyl-17-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N2C3)c2c1CCCC2
InChIInChI=1S/C34H44N4O6S/c1-22-33(40)36-28(18-23-9-4-3-5-10-23)34(41)38-20-24-17-25(29(38)13-8-14-32(39)35-22)21-37(19-24)45(42,43)31-16-15-30(44-2)26-11-6-7-12-27(26)31/h3-5,9-10,15-16,22,24-25,28-29H,6-8,11-14,17-21H2,1-2H3,(H,35,39)(H,36,40)/t22-,24+,25-,28+,29+/m1/s1
InChIKeyMTRUITRSADBUER-VTUXGGFFSA-N
XLogP2.83
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.82
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,8R,11S,15R)-11-benzyl-17-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione with MolForge

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Related Compounds

(1R,2S,8R,11S,15S)-11,17-dibenzyl-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157015562
(1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 163312986
(1R,2S,8R,11S,15S)-11-benzyl-17-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157014104
(1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157011329
(1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157013778
(1R,2S,8S,11R,15S)-17-benzoyl-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157013556
(1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridin-2-ylmethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157013447
3-benzyl-1-(2-methylcyclopropyl)-1,4-diazepane-2,5-dione
CID 64969237
(1R,2S,6R,9R)-6-cyclopropyl-11-(2-methoxy-5-methylphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 165424070
(1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(1H-pyrrole-2-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157014776
(3S,6R,12R,15R,18R)-3,12-dibenzyl-15-methyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 162933338
(1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridine-3-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157013348

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,11S,15R)-11-benzyl-17-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione?
The IUPAC name of (1R,2S,8R,11S,15R)-11-benzyl-17-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione (CID 157015161) is (1R,2S,8R,11S,15R)-11-benzyl-17-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione.
What is the SMILES notation for (1R,2S,8R,11S,15R)-11-benzyl-17-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione?
The canonical SMILES for (1R,2S,8R,11S,15R)-11-benzyl-17-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione is COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N2C3)c2c1CCCC2.
What is the InChIKey of (1R,2S,8R,11S,15R)-11-benzyl-17-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione?
The InChIKey is MTRUITRSADBUER-VTUXGGFFSA-N. The full InChI is InChI=1S/C34H44N4O6S/c1-22-33(40)36-28(18-23-9-4-3-5-10-23)34(41)38-20-24-17-25(29(38)13-8-14-32(39)35-22)21-37(19-24)45(42,43)31-16-15-30(44-2)26-11-6-7-12-27(26)31/h3-5,9-10,15-16,22,24-25,28-29H,6-8,11-14,17-21H2,1-2H3,(H,35,39)(H,36,40)/t22-,24+,25-,28+,29+/m1/s1.
What are the key properties of (1R,2S,8R,11S,15R)-11-benzyl-17-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione?
(1R,2S,8R,11S,15R)-11-benzyl-17-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione has a molecular weight of 636.82 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,11S,15R)-11-benzyl-17-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione is sourced from PubChem (CID 157015161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).