(2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylpentanamide

C23H45N3O4 — CID 89127769

IUPAC(2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylpentanamide
SMILESCC[C@@H](C)[C@H]([C@H](CC=O)OC)N(C)C(=O)[C@H](NC(=O)[C@@H](C(C)C)N(C)C)[C@@H](C)CC
InChIInChI=1S/C23H45N3O4/c1-11-16(5)19(24-22(28)20(15(3)4)25(7)8)23(29)26(9)21(17(6)12-2)18(30-10)13-14-27/h14-21H,11-13H2,1-10H3,(H,24,28)/t16-,17+,18-,19+,20+,21+/m0/s1
InChIKeyMCIMCWSFSLGLEF-HQZYFCCVSA-N
MW427.63 g/mol
LogP2.58
Rot. Bonds14

About (2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylpentanamide

(2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylpentanamide (PubChem CID 89127769) has the molecular formula C23H45N3O4 and a molecular weight of 427.63 g/mol. Its IUPAC name is (2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylpentanamide.

Molecular Properties

Compound Name(2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylpentanamide
PubChem CID89127769
Molecular FormulaC23H45N3O4
Molecular Weight427.63 g/mol
Exact Mass427.34
IUPAC Name(2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylpentanamide
SMILESCC[C@@H](C)[C@H]([C@H](CC=O)OC)N(C)C(=O)[C@H](NC(=O)[C@@H](C(C)C)N(C)C)[C@@H](C)CC
InChIInChI=1S/C23H45N3O4/c1-11-16(5)19(24-22(28)20(15(3)4)25(7)8)23(29)26(9)21(17(6)12-2)18(30-10)13-14-27/h14-21H,11-13H2,1-10H3,(H,24,28)/t16-,17+,18-,19+,20+,21+/m0/s1
InChIKeyMCIMCWSFSLGLEF-HQZYFCCVSA-N
XLogP2.58
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylpentanamide?
The IUPAC name of (2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylpentanamide (CID 89127769) is (2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylpentanamide.
What is the SMILES notation for (2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylpentanamide?
The canonical SMILES for (2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylpentanamide is CC[C@@H](C)[C@H]([C@H](CC=O)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-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylpentanamide?
The InChIKey is MCIMCWSFSLGLEF-HQZYFCCVSA-N. The full InChI is InChI=1S/C23H45N3O4/c1-11-16(5)19(24-22(28)20(15(3)4)25(7)8)23(29)26(9)21(17(6)12-2)18(30-10)13-14-27/h14-21H,11-13H2,1-10H3,(H,24,28)/t16-,17+,18-,19+,20+,21+/m0/s1.
What are the key properties of (2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylpentanamide?
(2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylpentanamide has a molecular weight of 427.63 g/mol, XLogP of 2.58, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylpentanamide is sourced from PubChem (CID 89127769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).