(3R)-5-methyl-3-[[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid

C25H35N3O4 — CID 5289314

IUPAC(3R)-5-methyl-3-[[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid
SMILESCC(C)C[C@H](CC(=O)O)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
InChIInChI=1S/C25H35N3O4/c1-17(2)13-18(15-23(29)30)24(31)27-21-14-19-16-28(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)/t18-,21+/m1/s1
InChIKeyAKWKBACKRMYPRV-NQIIRXRSSA-N
MW441.57 g/mol
LogP3.50
Rot. Bonds6

About (3R)-5-methyl-3-[[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid

(3R)-5-methyl-3-[[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid (PubChem CID 5289314) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is (3R)-5-methyl-3-[[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid.

Molecular Properties

Compound Name(3R)-5-methyl-3-[[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid
PubChem CID5289314
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name(3R)-5-methyl-3-[[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid
SMILESCC(C)C[C@H](CC(=O)O)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
InChIInChI=1S/C25H35N3O4/c1-17(2)13-18(15-23(29)30)24(31)27-21-14-19-16-28(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)/t18-,21+/m1/s1
InChIKeyAKWKBACKRMYPRV-NQIIRXRSSA-N
XLogP3.50
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-5-methyl-3-[[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-methyl-3-[[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid?
The IUPAC name of (3R)-5-methyl-3-[[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid (CID 5289314) is (3R)-5-methyl-3-[[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid.
What is the SMILES notation for (3R)-5-methyl-3-[[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid?
The canonical SMILES for (3R)-5-methyl-3-[[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid is CC(C)C[C@H](CC(=O)O)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O.
What is the InChIKey of (3R)-5-methyl-3-[[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid?
The InChIKey is AKWKBACKRMYPRV-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-17(2)13-18(15-23(29)30)24(31)27-21-14-19-16-28(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)/t18-,21+/m1/s1.
What are the key properties of (3R)-5-methyl-3-[[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid?
(3R)-5-methyl-3-[[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid has a molecular weight of 441.57 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-methyl-3-[[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid is sourced from PubChem (CID 5289314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).