(2S)-N-methyl-2-(methylamino)-N-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]butanamide

C16H31N3O3 — CID 90163810

IUPAC(2S)-N-methyl-2-(methylamino)-N-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]butanamide
SMILESCC[C@H](NC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(C)=O
InChIInChI=1S/C16H31N3O3/c1-8-13(17-5)16(22)18(6)10-15(21)19(7)14(12(4)20)9-11(2)3/h11,13-14,17H,8-10H2,1-7H3/t13-,14-/m0/s1
InChIKeyGXOAQCLOLJURQP-KBPBESRZSA-N
MW313.44 g/mol
LogP0.90
Rot. Bonds9

About (2S)-N-methyl-2-(methylamino)-N-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]butanamide

(2S)-N-methyl-2-(methylamino)-N-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]butanamide (PubChem CID 90163810) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is (2S)-N-methyl-2-(methylamino)-N-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]butanamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-(methylamino)-N-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]butanamide
PubChem CID90163810
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Name(2S)-N-methyl-2-(methylamino)-N-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]butanamide
SMILESCC[C@H](NC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(C)=O
InChIInChI=1S/C16H31N3O3/c1-8-13(17-5)16(22)18(6)10-15(21)19(7)14(12(4)20)9-11(2)3/h11,13-14,17H,8-10H2,1-7H3/t13-,14-/m0/s1
InChIKeyGXOAQCLOLJURQP-KBPBESRZSA-N
XLogP0.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-methyl-2-(methylamino)-N-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]butanamide with MolForge

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Related Compounds

tert-butyl N-[(2S,3R)-3-methoxy-1-[methyl-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate
CID 140538699
2-amino-3-hydroxy-N-methyl-N-[2-[methyl(2-oxoheptan-3-yl)amino]-2-oxoethyl]butanamide
CID 143962924
(2S)-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide
CID 122467702
(2S)-2-[[2-[butanoyl(methyl)amino]acetyl]-methylamino]-4-methyl-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide
CID 88911665
(2S)-N,N',4-trimethyl-2-(methylamino)pentanehydrazide
CID 50994387
N-[1-[[1-[[1-[[1-[[1-[[1-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[2-formamidobutanoyl(methyl)amino]acetyl]-methylamino]-4-methylpentanamide
CID 142968146
(3S)-2-[[2-[[2-[[2-[[(2S)-2-formamido-3-phenylpropanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]-methylamino]acetyl]-methylamino]-3-methylpentanamide
CID 171520813
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10124662
ethane;5-methyl-3-[methyl(propan-2-yl)amino]hexan-2-one
CID 142312134
N-[2-hydroxy-2-[methyl-(5-methyl-2-oxohexan-3-yl)amino]ethyl]-N-methylpropanamide
CID 123183038
ethane;(E)-N-methyl-N-[(3R)-5-methyl-2-oxohexan-3-yl]but-2-enamide
CID 156846174
(2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid
CID 87981029

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-(methylamino)-N-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]butanamide?
The IUPAC name of (2S)-N-methyl-2-(methylamino)-N-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]butanamide (CID 90163810) is (2S)-N-methyl-2-(methylamino)-N-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]butanamide.
What is the SMILES notation for (2S)-N-methyl-2-(methylamino)-N-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]butanamide?
The canonical SMILES for (2S)-N-methyl-2-(methylamino)-N-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]butanamide is CC[C@H](NC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(C)=O.
What is the InChIKey of (2S)-N-methyl-2-(methylamino)-N-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]butanamide?
The InChIKey is GXOAQCLOLJURQP-KBPBESRZSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-8-13(17-5)16(22)18(6)10-15(21)19(7)14(12(4)20)9-11(2)3/h11,13-14,17H,8-10H2,1-7H3/t13-,14-/m0/s1.
What are the key properties of (2S)-N-methyl-2-(methylamino)-N-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]butanamide?
(2S)-N-methyl-2-(methylamino)-N-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]butanamide has a molecular weight of 313.44 g/mol, XLogP of 0.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-(methylamino)-N-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]butanamide is sourced from PubChem (CID 90163810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).