(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R)-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,3-dimethylbutanamide

C21H41N3O4 — CID 56996828

IUPAC(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R)-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,3-dimethylbutanamide
SMILESCO[C@H](CC=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C21H41N3O4/c1-13(2)17(22-20(26)19(15(5)6)23(7)8)21(27)24(9)18(14(3)4)16(28-10)11-12-25/h12-19H,11H2,1-10H3,(H,22,26)/t16-,17+,18+,19+/m1/s1
InChIKeyCRGVKYIFCFTWJN-XWSJACJDSA-N
MW399.58 g/mol
LogP1.80
Rot. Bonds12

About (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R)-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,3-dimethylbutanamide

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R)-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,3-dimethylbutanamide (PubChem CID 56996828) has the molecular formula C21H41N3O4 and a molecular weight of 399.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R)-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R)-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,3-dimethylbutanamide
PubChem CID56996828
Molecular FormulaC21H41N3O4
Molecular Weight399.58 g/mol
Exact Mass399.31
IUPAC Name(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R)-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,3-dimethylbutanamide
SMILESCO[C@H](CC=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C21H41N3O4/c1-13(2)17(22-20(26)19(15(5)6)23(7)8)21(27)24(9)18(14(3)4)16(28-10)11-12-25/h12-19H,11H2,1-10H3,(H,22,26)/t16-,17+,18+,19+/m1/s1
InChIKeyCRGVKYIFCFTWJN-XWSJACJDSA-N
XLogP1.80
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 51.80
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 (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R)-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R)-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,3-dimethylbutanamide (CID 56996828) is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R)-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R)-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R)-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,3-dimethylbutanamide is CO[C@H](CC=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R)-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,3-dimethylbutanamide?
The InChIKey is CRGVKYIFCFTWJN-XWSJACJDSA-N. The full InChI is InChI=1S/C21H41N3O4/c1-13(2)17(22-20(26)19(15(5)6)23(7)8)21(27)24(9)18(14(3)4)16(28-10)11-12-25/h12-19H,11H2,1-10H3,(H,22,26)/t16-,17+,18+,19+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R)-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,3-dimethylbutanamide?
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R)-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,3-dimethylbutanamide has a molecular weight of 399.58 g/mol, XLogP of 1.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R)-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 56996828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).