(2S,5S,8S,11R)-11-benzyl-4-[2-(2-phenyl-1,3-thiazol-4-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

C33H36N8O4S — CID 131948580

IUPAC(2S,5S,8S,11R)-11-benzyl-4-[2-(2-phenyl-1,3-thiazol-4-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
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)Cc2csc(-c3ccccc3)n2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C33H36N8O4S/c1-20(2)29-32(45)36-26(13-21-9-5-3-6-10-21)30(43)34-16-24-17-41(39-38-24)25-15-27(31(44)37-29)40(18-25)28(42)14-23-19-46-33(35-23)22-11-7-4-8-12-22/h3-12,17,19-20,25-27,29H,13-16,18H2,1-2H3,(H,34,43)(H,36,45)(H,37,44)/t25-,26+,27-,29-/m0/s1
InChIKeyIKIANIBIJVUUFO-UMNYJUJISA-N
MW640.77 g/mol
LogP2.28
Rot. Bonds6

About (2S,5S,8S,11R)-11-benzyl-4-[2-(2-phenyl-1,3-thiazol-4-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

(2S,5S,8S,11R)-11-benzyl-4-[2-(2-phenyl-1,3-thiazol-4-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 (PubChem CID 131948580) has the molecular formula C33H36N8O4S and a molecular weight of 640.77 g/mol. Its IUPAC name is (2S,5S,8S,11R)-11-benzyl-4-[2-(2-phenyl-1,3-thiazol-4-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.

Molecular Properties

Compound Name(2S,5S,8S,11R)-11-benzyl-4-[2-(2-phenyl-1,3-thiazol-4-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
PubChem CID131948580
Molecular FormulaC33H36N8O4S
Molecular Weight640.77 g/mol
Exact Mass640.26
IUPAC Name(2S,5S,8S,11R)-11-benzyl-4-[2-(2-phenyl-1,3-thiazol-4-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
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)Cc2csc(-c3ccccc3)n2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C33H36N8O4S/c1-20(2)29-32(45)36-26(13-21-9-5-3-6-10-21)30(43)34-16-24-17-41(39-38-24)25-15-27(31(44)37-29)40(18-25)28(42)14-23-19-46-33(35-23)22-11-7-4-8-12-22/h3-12,17,19-20,25-27,29H,13-16,18H2,1-2H3,(H,34,43)(H,36,45)(H,37,44)/t25-,26+,27-,29-/m0/s1
InChIKeyIKIANIBIJVUUFO-UMNYJUJISA-N
XLogP2.28
TPSA151.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.77
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,5S,8S,11R)-11-benzyl-4-[2-(2-phenyl-1,3-thiazol-4-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 with MolForge

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Related Compounds

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cyclo[3Pal-D-Pro-N(PrPh)Gly-Nva(Ph)(Ph)-D-Phe-Tza]
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cyclo[3Pal-D-Pro-N(PrPh)Gly-Nva(Ph)(Ph)-D-Phe-N(Me)Tza]
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cyclo[3Pal-D-Pro-N(PrPh)Gly-Nva(Ph)(Ph)-D-N(Me)Phe-N(Me)Tza]
CID 137651257
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CID 176199333
1-[1-(2-aminoethyl)triazole-4-carbonyl]-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11R)-11-benzyl-4-[2-(2-phenyl-1,3-thiazol-4-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?
The IUPAC name of (2S,5S,8S,11R)-11-benzyl-4-[2-(2-phenyl-1,3-thiazol-4-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 131948580) is (2S,5S,8S,11R)-11-benzyl-4-[2-(2-phenyl-1,3-thiazol-4-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.
What is the SMILES notation for (2S,5S,8S,11R)-11-benzyl-4-[2-(2-phenyl-1,3-thiazol-4-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?
The canonical SMILES for (2S,5S,8S,11R)-11-benzyl-4-[2-(2-phenyl-1,3-thiazol-4-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 is CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)Cc2csc(-c3ccccc3)n2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (2S,5S,8S,11R)-11-benzyl-4-[2-(2-phenyl-1,3-thiazol-4-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?
The InChIKey is IKIANIBIJVUUFO-UMNYJUJISA-N. The full InChI is InChI=1S/C33H36N8O4S/c1-20(2)29-32(45)36-26(13-21-9-5-3-6-10-21)30(43)34-16-24-17-41(39-38-24)25-15-27(31(44)37-29)40(18-25)28(42)14-23-19-46-33(35-23)22-11-7-4-8-12-22/h3-12,17,19-20,25-27,29H,13-16,18H2,1-2H3,(H,34,43)(H,36,45)(H,37,44)/t25-,26+,27-,29-/m0/s1.
What are the key properties of (2S,5S,8S,11R)-11-benzyl-4-[2-(2-phenyl-1,3-thiazol-4-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?
(2S,5S,8S,11R)-11-benzyl-4-[2-(2-phenyl-1,3-thiazol-4-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 has a molecular weight of 640.77 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11R)-11-benzyl-4-[2-(2-phenyl-1,3-thiazol-4-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 is sourced from PubChem (CID 131948580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).