(2S,5S,8S,11R)-11-benzyl-4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione

C31H35N9O4S — CID 131920821

IUPAC(2S,5S,8S,11R)-11-benzyl-4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
SMILESCc1ccc(-c2cc(C(=O)N3C[C@@H]4C[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)NCc3cn4nn3)n[nH]2)s1
InChIInChI=1S/C31H35N9O4S/c1-17(2)27-30(43)33-23(11-19-7-5-4-6-8-19)28(41)32-14-20-15-40(38-35-20)21-12-25(29(42)34-27)39(16-21)31(44)24-13-22(36-37-24)26-10-9-18(3)45-26/h4-10,13,15,17,21,23,25,27H,11-12,14,16H2,1-3H3,(H,32,41)(H,33,43)(H,34,42)(H,36,37)/t21-,23+,25-,27-/m0/s1
InChIKeyIUQYXJCSBCNZBW-HFFYFMGZSA-N
MW629.75 g/mol
LogP1.99
Rot. Bonds5

About (2S,5S,8S,11R)-11-benzyl-4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione

(2S,5S,8S,11R)-11-benzyl-4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione (PubChem CID 131920821) has the molecular formula C31H35N9O4S and a molecular weight of 629.75 g/mol. Its IUPAC name is (2S,5S,8S,11R)-11-benzyl-4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione.

Molecular Properties

Compound Name(2S,5S,8S,11R)-11-benzyl-4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
PubChem CID131920821
Molecular FormulaC31H35N9O4S
Molecular Weight629.75 g/mol
Exact Mass629.25
IUPAC Name(2S,5S,8S,11R)-11-benzyl-4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
SMILESCc1ccc(-c2cc(C(=O)N3C[C@@H]4C[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)NCc3cn4nn3)n[nH]2)s1
InChIInChI=1S/C31H35N9O4S/c1-17(2)27-30(43)33-23(11-19-7-5-4-6-8-19)28(41)32-14-20-15-40(38-35-20)21-12-25(29(42)34-27)39(16-21)31(44)24-13-22(36-37-24)26-10-9-18(3)45-26/h4-10,13,15,17,21,23,25,27H,11-12,14,16H2,1-3H3,(H,32,41)(H,33,43)(H,34,42)(H,36,37)/t21-,23+,25-,27-/m0/s1
InChIKeyIUQYXJCSBCNZBW-HFFYFMGZSA-N
XLogP1.99
TPSA167.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.75
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S,5S,8S,11R)-11-benzyl-4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione with MolForge

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Related Compounds

(2S,5S,8S,11R)-11-benzyl-4-(2-methoxyacetyl)-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131944491
(2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-(pyridine-4-carbonyl)-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131942548
(2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131934253
(2S,5S,8S,11R)-11-benzyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131944767
(2S,5S,8S,11R)-11-benzyl-4-[4-(piperidin-1-ylmethyl)benzoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131892319
(2S,5S,8S,11R)-11-benzyl-4-[(2S)-oxolane-2-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131924635
(2S,5S,8S,11R)-11-benzyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131909192
(2S,5S,8S,11R)-11-benzyl-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131939129
(2S,5S,8S,11R)-11-benzyl-4-methylsulfonyl-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131931985
(2S,5S,8S,11R)-11-benzyl-4-[3-(2-oxopiperidin-1-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131897701
(2S,5S,8S,11R)-11-benzyl-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
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(2S,5S,11S)-8-benzyl-4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]-6,9-dioxo-1,4,7,10,14,15-hexazatricyclo[11.2.1.12,5]heptadeca-13(16),14-diene-11-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11R)-11-benzyl-4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?
The IUPAC name of (2S,5S,8S,11R)-11-benzyl-4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione (CID 131920821) is (2S,5S,8S,11R)-11-benzyl-4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione.
What is the SMILES notation for (2S,5S,8S,11R)-11-benzyl-4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?
The canonical SMILES for (2S,5S,8S,11R)-11-benzyl-4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione is Cc1ccc(-c2cc(C(=O)N3C[C@@H]4C[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)NCc3cn4nn3)n[nH]2)s1.
What is the InChIKey of (2S,5S,8S,11R)-11-benzyl-4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?
The InChIKey is IUQYXJCSBCNZBW-HFFYFMGZSA-N. The full InChI is InChI=1S/C31H35N9O4S/c1-17(2)27-30(43)33-23(11-19-7-5-4-6-8-19)28(41)32-14-20-15-40(38-35-20)21-12-25(29(42)34-27)39(16-21)31(44)24-13-22(36-37-24)26-10-9-18(3)45-26/h4-10,13,15,17,21,23,25,27H,11-12,14,16H2,1-3H3,(H,32,41)(H,33,43)(H,34,42)(H,36,37)/t21-,23+,25-,27-/m0/s1.
What are the key properties of (2S,5S,8S,11R)-11-benzyl-4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?
(2S,5S,8S,11R)-11-benzyl-4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione has a molecular weight of 629.75 g/mol, XLogP of 1.99, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11R)-11-benzyl-4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione is sourced from PubChem (CID 131920821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).