(10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C28H40N8O4 — CID 166617838

IUPAC(10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCc1nc2n(n1)CCN(C(=O)CCn1c(=O)[nH]c3ccccc31)CCCC(=O)N(C)[C@@H](C)C(=O)N[C@@H]2CC(C)C
InChIInChI=1S/C28H40N8O4/c1-18(2)17-22-26-29-20(4)32-36(26)16-15-34(13-8-11-24(37)33(5)19(3)27(39)30-22)25(38)12-14-35-23-10-7-6-9-21(23)31-28(35)40/h6-7,9-10,18-19,22H,8,11-17H2,1-5H3,(H,30,39)(H,31,40)/t19-,22+/m0/s1
InChIKeyFWVWKBZXVOAODI-SIKLNZKXSA-N
MW552.68 g/mol
LogP1.99
Rot. Bonds5

About (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

(10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166617838) has the molecular formula C28H40N8O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

Compound Name(10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
PubChem CID166617838
Molecular FormulaC28H40N8O4
Molecular Weight552.68 g/mol
Exact Mass552.32
IUPAC Name(10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCc1nc2n(n1)CCN(C(=O)CCn1c(=O)[nH]c3ccccc31)CCCC(=O)N(C)[C@@H](C)C(=O)N[C@@H]2CC(C)C
InChIInChI=1S/C28H40N8O4/c1-18(2)17-22-26-29-20(4)32-36(26)16-15-34(13-8-11-24(37)33(5)19(3)27(39)30-22)25(38)12-14-35-23-10-7-6-9-21(23)31-28(35)40/h6-7,9-10,18-19,22H,8,11-17H2,1-5H3,(H,30,39)(H,31,40)/t19-,22+/m0/s1
InChIKeyFWVWKBZXVOAODI-SIKLNZKXSA-N
XLogP1.99
TPSA138.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione with MolForge

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Related Compounds

(10S,13R)-4-[2-(2-chlorophenoxy)acetyl]-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166615724
(10S,13R)-4-(cyclopent-3-ene-1-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166622216
(10S,13R)-4-(2H-benzotriazole-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617545
(10S,13R)-4-(2-anilinopyrimidine-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617570
(10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166623362
(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166620285
(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-(3-methylbutanoyl)-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166618791
formic acid;(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(1-methylindol-3-yl)sulfanylacetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 171331080
(1S,4R)-12-[3-(1H-benzimidazol-2-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166615824
(1S,4R)-4-benzyl-7-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166621626
(1S,4R)-4-benzyl-12-(2-hydroxyacetyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166621108
3-[3-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one
CID 91797624

Frequently Asked Questions

What is the IUPAC name of (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The IUPAC name of (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166617838) is (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.
What is the SMILES notation for (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The canonical SMILES for (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is Cc1nc2n(n1)CCN(C(=O)CCn1c(=O)[nH]c3ccccc31)CCCC(=O)N(C)[C@@H](C)C(=O)N[C@@H]2CC(C)C.
What is the InChIKey of (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The InChIKey is FWVWKBZXVOAODI-SIKLNZKXSA-N. The full InChI is InChI=1S/C28H40N8O4/c1-18(2)17-22-26-29-20(4)32-36(26)16-15-34(13-8-11-24(37)33(5)19(3)27(39)30-22)25(38)12-14-35-23-10-7-6-9-21(23)31-28(35)40/h6-7,9-10,18-19,22H,8,11-17H2,1-5H3,(H,30,39)(H,31,40)/t19-,22+/m0/s1.
What are the key properties of (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
(10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 552.68 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166617838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).