(9R,12S,16S,18S)-11-benzoyl-16-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,14,20,26-pentazapentacyclo[18.2.2.12,5.19,12.014,18]hexacosa-2(26),4-diene-7,13,19-trione

C36H42N6O5S — CID 154813462

IUPAC(9R,12S,16S,18S)-11-benzoyl-16-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,14,20,26-pentazapentacyclo[18.2.2.12,5.19,12.014,18]hexacosa-2(26),4-diene-7,13,19-trione
SMILESCOc1cccc(CN[C@H]2C[C@H]3C(=O)N4CCC(CC4)c4nc(c(C)s4)CC(=O)N[C@@H]4C[C@@H](C(=O)N3C2)N(C(=O)c2ccccc2)C4)c1
InChIInChI=1S/C36H42N6O5S/c1-22-29-18-32(43)38-27-17-31(41(21-27)34(44)25-8-4-3-5-9-25)36(46)42-20-26(37-19-23-7-6-10-28(15-23)47-2)16-30(42)35(45)40-13-11-24(12-14-40)33(39-29)48-22/h3-10,15,24,26-27,30-31,37H,11-14,16-21H2,1-2H3,(H,38,43)/t26-,27+,30-,31-/m0/s1
InChIKeyVNBFRUCHEUQASV-JHYZPVKISA-N
MW670.84 g/mol
LogP2.88
Rot. Bonds5

About (9R,12S,16S,18S)-11-benzoyl-16-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,14,20,26-pentazapentacyclo[18.2.2.12,5.19,12.014,18]hexacosa-2(26),4-diene-7,13,19-trione

(9R,12S,16S,18S)-11-benzoyl-16-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,14,20,26-pentazapentacyclo[18.2.2.12,5.19,12.014,18]hexacosa-2(26),4-diene-7,13,19-trione (PubChem CID 154813462) has the molecular formula C36H42N6O5S and a molecular weight of 670.84 g/mol. Its IUPAC name is (9R,12S,16S,18S)-11-benzoyl-16-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,14,20,26-pentazapentacyclo[18.2.2.12,5.19,12.014,18]hexacosa-2(26),4-diene-7,13,19-trione.

Molecular Properties

Compound Name(9R,12S,16S,18S)-11-benzoyl-16-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,14,20,26-pentazapentacyclo[18.2.2.12,5.19,12.014,18]hexacosa-2(26),4-diene-7,13,19-trione
PubChem CID154813462
Molecular FormulaC36H42N6O5S
Molecular Weight670.84 g/mol
Exact Mass670.29
IUPAC Name(9R,12S,16S,18S)-11-benzoyl-16-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,14,20,26-pentazapentacyclo[18.2.2.12,5.19,12.014,18]hexacosa-2(26),4-diene-7,13,19-trione
SMILESCOc1cccc(CN[C@H]2C[C@H]3C(=O)N4CCC(CC4)c4nc(c(C)s4)CC(=O)N[C@@H]4C[C@@H](C(=O)N3C2)N(C(=O)c2ccccc2)C4)c1
InChIInChI=1S/C36H42N6O5S/c1-22-29-18-32(43)38-27-17-31(41(21-27)34(44)25-8-4-3-5-9-25)36(46)42-20-26(37-19-23-7-6-10-28(15-23)47-2)16-30(42)35(45)40-13-11-24(12-14-40)33(39-29)48-22/h3-10,15,24,26-27,30-31,37H,11-14,16-21H2,1-2H3,(H,38,43)/t26-,27+,30-,31-/m0/s1
InChIKeyVNBFRUCHEUQASV-JHYZPVKISA-N
XLogP2.88
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.84
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (9R,12S,16S,18S)-11-benzoyl-16-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,14,20,26-pentazapentacyclo[18.2.2.12,5.19,12.014,18]hexacosa-2(26),4-diene-7,13,19-trione with MolForge

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Related Compounds

(14S,16S)-1'-(4-fluorobenzoyl)-14-[(3-methoxyphenyl)methylamino]-4-methylspiro[3-thia-8,12,18,23-tetrazatetracyclo[16.2.2.12,5.012,16]tricosa-2(23),4-diene-9,4'-piperidine]-7,11,17-trione
CID 154813413
(15S)-8-[1-(4-fluorobenzoyl)piperidin-4-yl]-15-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione
CID 154813778
(3S,7S,8aS)-3-(hydroxymethyl)-7-[(3-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56855022
(3S,7S,8aS)-7-[(3-methoxyphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461083
(4S,6S,19R,22S)-4-(benzylamino)-21-(2-phenoxyacetyl)-2,8,18,21,24-pentazapentacyclo[22.2.2.119,22.02,6.010,15]nonacosa-10,12,14-triene-7,17,23-trione
CID 154814047
(2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45252587
4-[(3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809214
3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid
CID 122035121
1-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61208248
(2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 126465083
N-[4-[(9S,13R)-4-methyl-7,11,14-trioxo-13-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-dien-9-yl]butyl]-2-phenoxyacetamide
CID 154813764
(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(3-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 126466938

Frequently Asked Questions

What is the IUPAC name of (9R,12S,16S,18S)-11-benzoyl-16-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,14,20,26-pentazapentacyclo[18.2.2.12,5.19,12.014,18]hexacosa-2(26),4-diene-7,13,19-trione?
The IUPAC name of (9R,12S,16S,18S)-11-benzoyl-16-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,14,20,26-pentazapentacyclo[18.2.2.12,5.19,12.014,18]hexacosa-2(26),4-diene-7,13,19-trione (CID 154813462) is (9R,12S,16S,18S)-11-benzoyl-16-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,14,20,26-pentazapentacyclo[18.2.2.12,5.19,12.014,18]hexacosa-2(26),4-diene-7,13,19-trione.
What is the SMILES notation for (9R,12S,16S,18S)-11-benzoyl-16-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,14,20,26-pentazapentacyclo[18.2.2.12,5.19,12.014,18]hexacosa-2(26),4-diene-7,13,19-trione?
The canonical SMILES for (9R,12S,16S,18S)-11-benzoyl-16-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,14,20,26-pentazapentacyclo[18.2.2.12,5.19,12.014,18]hexacosa-2(26),4-diene-7,13,19-trione is COc1cccc(CN[C@H]2C[C@H]3C(=O)N4CCC(CC4)c4nc(c(C)s4)CC(=O)N[C@@H]4C[C@@H](C(=O)N3C2)N(C(=O)c2ccccc2)C4)c1.
What is the InChIKey of (9R,12S,16S,18S)-11-benzoyl-16-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,14,20,26-pentazapentacyclo[18.2.2.12,5.19,12.014,18]hexacosa-2(26),4-diene-7,13,19-trione?
The InChIKey is VNBFRUCHEUQASV-JHYZPVKISA-N. The full InChI is InChI=1S/C36H42N6O5S/c1-22-29-18-32(43)38-27-17-31(41(21-27)34(44)25-8-4-3-5-9-25)36(46)42-20-26(37-19-23-7-6-10-28(15-23)47-2)16-30(42)35(45)40-13-11-24(12-14-40)33(39-29)48-22/h3-10,15,24,26-27,30-31,37H,11-14,16-21H2,1-2H3,(H,38,43)/t26-,27+,30-,31-/m0/s1.
What are the key properties of (9R,12S,16S,18S)-11-benzoyl-16-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,14,20,26-pentazapentacyclo[18.2.2.12,5.19,12.014,18]hexacosa-2(26),4-diene-7,13,19-trione?
(9R,12S,16S,18S)-11-benzoyl-16-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,14,20,26-pentazapentacyclo[18.2.2.12,5.19,12.014,18]hexacosa-2(26),4-diene-7,13,19-trione has a molecular weight of 670.84 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,12S,16S,18S)-11-benzoyl-16-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,14,20,26-pentazapentacyclo[18.2.2.12,5.19,12.014,18]hexacosa-2(26),4-diene-7,13,19-trione is sourced from PubChem (CID 154813462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).