(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

C29H33N9O4S — CID 131939129

IUPAC(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
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)Cc2cn3ccsc3n2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C29H33N9O4S/c1-17(2)25-28(42)32-22(10-18-6-4-3-5-7-18)26(40)30-13-20-15-38(35-34-20)21-12-23(27(41)33-25)37(16-21)24(39)11-19-14-36-8-9-43-29(36)31-19/h3-9,14-15,17,21-23,25H,10-13,16H2,1-2H3,(H,30,40)(H,32,42)(H,33,41)/t21-,22+,23-,25-/m0/s1
InChIKeyJCIXMUPKPXUFAV-AANQFLQQSA-N
MW603.71 g/mol
LogP0.87
Rot. Bonds5

About (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

(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 (PubChem CID 131939129) has the molecular formula C29H33N9O4S and a molecular weight of 603.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131939129
Molecular FormulaC29H33N9O4S
Molecular Weight603.71 g/mol
Exact Mass603.24
IUPAC Name(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
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)Cc2cn3ccsc3n2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C29H33N9O4S/c1-17(2)25-28(42)32-22(10-18-6-4-3-5-7-18)26(40)30-13-20-15-38(35-34-20)21-12-23(27(41)33-25)37(16-21)24(39)11-19-14-36-8-9-43-29(36)31-19/h3-9,14-15,17,21-23,25H,10-13,16H2,1-2H3,(H,30,40)(H,32,42)(H,33,41)/t21-,22+,23-,25-/m0/s1
InChIKeyJCIXMUPKPXUFAV-AANQFLQQSA-N
XLogP0.87
TPSA155.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.71
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 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-[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-[(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-(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-[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
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(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
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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
CID 71569686
(3S,9S,12R)-3-benzyl-13-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)Cc2cn3ccsc3n2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (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?
The InChIKey is JCIXMUPKPXUFAV-AANQFLQQSA-N. The full InChI is InChI=1S/C29H33N9O4S/c1-17(2)25-28(42)32-22(10-18-6-4-3-5-7-18)26(40)30-13-20-15-38(35-34-20)21-12-23(27(41)33-25)37(16-21)24(39)11-19-14-36-8-9-43-29(36)31-19/h3-9,14-15,17,21-23,25H,10-13,16H2,1-2H3,(H,30,40)(H,32,42)(H,33,41)/t21-,22+,23-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 603.71 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131939129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).