(3R,4S,5S)-4-[[4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid

C23H40N2O5 — CID 160959193

IUPAC(3R,4S,5S)-4-[[4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)O)OC)N(C)C(=O)C(CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C
InChIInChI=1S/C23H40N2O5/c1-7-14(4)22(19(30-6)12-20(27)28)25(5)23(29)17(13(2)3)11-18(26)21-15-8-9-16(10-15)24-21/h13-17,19,21-22,24H,7-12H2,1-6H3,(H,27,28)/t14-,15-,16+,17?,19+,21-,22-/m0/s1
InChIKeyXJGSLAWBHAHJSJ-UGWXGLAFSA-N
MW424.58 g/mol
LogP2.72
Rot. Bonds12

About (3R,4S,5S)-4-[[4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid

(3R,4S,5S)-4-[[4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid (PubChem CID 160959193) has the molecular formula C23H40N2O5 and a molecular weight of 424.58 g/mol. Its IUPAC name is (3R,4S,5S)-4-[[4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid.

Molecular Properties

Compound Name(3R,4S,5S)-4-[[4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid
PubChem CID160959193
Molecular FormulaC23H40N2O5
Molecular Weight424.58 g/mol
Exact Mass424.29
IUPAC Name(3R,4S,5S)-4-[[4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)O)OC)N(C)C(=O)C(CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C
InChIInChI=1S/C23H40N2O5/c1-7-14(4)22(19(30-6)12-20(27)28)25(5)23(29)17(13(2)3)11-18(26)21-15-8-9-16(10-15)24-21/h13-17,19,21-22,24H,7-12H2,1-6H3,(H,27,28)/t14-,15-,16+,17?,19+,21-,22-/m0/s1
InChIKeyXJGSLAWBHAHJSJ-UGWXGLAFSA-N
XLogP2.72
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4S,5S)-4-[[4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 170356551
(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoic acid
CID 164953869
3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid
CID 123803754
methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 148647459
(3R,4S,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid
CID 10599379
(1S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 118192308
(4S,5S)-4-[[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid
CID 157260917
(1R,3S,4S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[(1-methoxy-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 122636847
4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid
CID 145301841
[1-[[1-[(1-carboxy-2-methoxy-4-methylhexan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium
CID 20708606
(3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 130377255
(1R,3S,4S)-N-[(2S)-1-[[(3S,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-pyrimidin-2-ylethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 118175008

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-[[4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid?
The IUPAC name of (3R,4S,5S)-4-[[4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid (CID 160959193) is (3R,4S,5S)-4-[[4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid.
What is the SMILES notation for (3R,4S,5S)-4-[[4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid?
The canonical SMILES for (3R,4S,5S)-4-[[4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)O)OC)N(C)C(=O)C(CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C.
What is the InChIKey of (3R,4S,5S)-4-[[4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid?
The InChIKey is XJGSLAWBHAHJSJ-UGWXGLAFSA-N. The full InChI is InChI=1S/C23H40N2O5/c1-7-14(4)22(19(30-6)12-20(27)28)25(5)23(29)17(13(2)3)11-18(26)21-15-8-9-16(10-15)24-21/h13-17,19,21-22,24H,7-12H2,1-6H3,(H,27,28)/t14-,15-,16+,17?,19+,21-,22-/m0/s1.
What are the key properties of (3R,4S,5S)-4-[[4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid?
(3R,4S,5S)-4-[[4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid has a molecular weight of 424.58 g/mol, XLogP of 2.72, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-[[4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid is sourced from PubChem (CID 160959193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).