(2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S,3R,4R)-2-methoxy-4-methylhexan-3-yl]-N,3-dimethylpentanamide

C22H45N3O3 — CID 58021052

IUPAC(2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S,3R,4R)-2-methoxy-4-methylhexan-3-yl]-N,3-dimethylpentanamide
SMILESCC[C@@H](C)[C@H]([C@H](C)OC)N(C)C(=O)[C@H](NC(=O)[C@@H](C(C)C)N(C)C)[C@@H](C)CC
InChIInChI=1S/C22H45N3O3/c1-12-15(5)18(23-21(26)19(14(3)4)24(8)9)22(27)25(10)20(16(6)13-2)17(7)28-11/h14-20H,12-13H2,1-11H3,(H,23,26)/t15-,16+,17-,18+,19+,20+/m0/s1
InChIKeyDITBQCHUDPQEGZ-XYWBXWKWSA-N
MW399.62 g/mol
LogP3.01
Rot. Bonds12

About (2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S,3R,4R)-2-methoxy-4-methylhexan-3-yl]-N,3-dimethylpentanamide

(2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S,3R,4R)-2-methoxy-4-methylhexan-3-yl]-N,3-dimethylpentanamide (PubChem CID 58021052) has the molecular formula C22H45N3O3 and a molecular weight of 399.62 g/mol. Its IUPAC name is (2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S,3R,4R)-2-methoxy-4-methylhexan-3-yl]-N,3-dimethylpentanamide.

Molecular Properties

Compound Name(2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S,3R,4R)-2-methoxy-4-methylhexan-3-yl]-N,3-dimethylpentanamide
PubChem CID58021052
Molecular FormulaC22H45N3O3
Molecular Weight399.62 g/mol
Exact Mass399.35
IUPAC Name(2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S,3R,4R)-2-methoxy-4-methylhexan-3-yl]-N,3-dimethylpentanamide
SMILESCC[C@@H](C)[C@H]([C@H](C)OC)N(C)C(=O)[C@H](NC(=O)[C@@H](C(C)C)N(C)C)[C@@H](C)CC
InChIInChI=1S/C22H45N3O3/c1-12-15(5)18(23-21(26)19(14(3)4)24(8)9)22(27)25(10)20(16(6)13-2)17(7)28-11/h14-20H,12-13H2,1-11H3,(H,23,26)/t15-,16+,17-,18+,19+,20+/m0/s1
InChIKeyDITBQCHUDPQEGZ-XYWBXWKWSA-N
XLogP3.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S,3R,4R)-2-methoxy-4-methylhexan-3-yl]-N,3-dimethylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S,3R,4R)-2-methoxy-4-methylhexan-3-yl]-N,3-dimethylpentanamide?
The IUPAC name of (2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S,3R,4R)-2-methoxy-4-methylhexan-3-yl]-N,3-dimethylpentanamide (CID 58021052) is (2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S,3R,4R)-2-methoxy-4-methylhexan-3-yl]-N,3-dimethylpentanamide.
What is the SMILES notation for (2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S,3R,4R)-2-methoxy-4-methylhexan-3-yl]-N,3-dimethylpentanamide?
The canonical SMILES for (2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S,3R,4R)-2-methoxy-4-methylhexan-3-yl]-N,3-dimethylpentanamide is CC[C@@H](C)[C@H]([C@H](C)OC)N(C)C(=O)[C@H](NC(=O)[C@@H](C(C)C)N(C)C)[C@@H](C)CC.
What is the InChIKey of (2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S,3R,4R)-2-methoxy-4-methylhexan-3-yl]-N,3-dimethylpentanamide?
The InChIKey is DITBQCHUDPQEGZ-XYWBXWKWSA-N. The full InChI is InChI=1S/C22H45N3O3/c1-12-15(5)18(23-21(26)19(14(3)4)24(8)9)22(27)25(10)20(16(6)13-2)17(7)28-11/h14-20H,12-13H2,1-11H3,(H,23,26)/t15-,16+,17-,18+,19+,20+/m0/s1.
What are the key properties of (2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S,3R,4R)-2-methoxy-4-methylhexan-3-yl]-N,3-dimethylpentanamide?
(2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S,3R,4R)-2-methoxy-4-methylhexan-3-yl]-N,3-dimethylpentanamide has a molecular weight of 399.62 g/mol, XLogP of 3.01, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(2S,3R,4R)-2-methoxy-4-methylhexan-3-yl]-N,3-dimethylpentanamide is sourced from PubChem (CID 58021052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).