(2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide

C22H40N4O4 — CID 140733709

IUPAC(2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)N(C)C(C)=O)C(C)C)C(=O)N1CCCCC1
InChIInChI=1S/C22H40N4O4/c1-8-15(4)19(22(30)26-12-10-9-11-13-26)24-21(29)18(14(2)3)23-20(28)16(5)25(7)17(6)27/h14-16,18-19H,8-13H2,1-7H3,(H,23,28)(H,24,29)/t15-,16-,18-,19-/m0/s1
InChIKeyXJYLVMVAHHUHAN-CAMMJAKZSA-N
MW424.59 g/mol
LogP1.54
Rot. Bonds9

About (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide

(2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide (PubChem CID 140733709) has the molecular formula C22H40N4O4 and a molecular weight of 424.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide
PubChem CID140733709
Molecular FormulaC22H40N4O4
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC Name(2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)N(C)C(C)=O)C(C)C)C(=O)N1CCCCC1
InChIInChI=1S/C22H40N4O4/c1-8-15(4)19(22(30)26-12-10-9-11-13-26)24-21(29)18(14(2)3)23-20(28)16(5)25(7)17(6)27/h14-16,18-19H,8-13H2,1-7H3,(H,23,28)(H,24,29)/t15-,16-,18-,19-/m0/s1
InChIKeyXJYLVMVAHHUHAN-CAMMJAKZSA-N
XLogP1.54
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide with MolForge

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Related Compounds

2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide
CID 162277558
(2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]pentanamide
CID 122466776
2-ethyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]butanamide
CID 110348621
(3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl)urea
CID 60634937
(3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl)urea
CID 60634981
(2S,5S)-5-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-oxo-6-phenyl-2-propan-2-ylhexanamide
CID 159569187
(2S,3R)-3-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]pentanamide
CID 102590703
N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]butanamide
CID 110349052
2-ethyl-N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]butanamide
CID 95747727
methyl N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamate
CID 58449518
(2S,3S)-N-(3-ethyl-3-hydroxy-1-oxo-1-piperidin-1-ylpentan-2-yl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide
CID 51033183
1-(2-aminoacetyl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]pyrrolidine-2-carboxamide
CID 70338404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide (CID 140733709) is (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)N(C)C(C)=O)C(C)C)C(=O)N1CCCCC1.
What is the InChIKey of (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide?
The InChIKey is XJYLVMVAHHUHAN-CAMMJAKZSA-N. The full InChI is InChI=1S/C22H40N4O4/c1-8-15(4)19(22(30)26-12-10-9-11-13-26)24-21(29)18(14(2)3)23-20(28)16(5)25(7)17(6)27/h14-16,18-19H,8-13H2,1-7H3,(H,23,28)(H,24,29)/t15-,16-,18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide?
(2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide has a molecular weight of 424.59 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide is sourced from PubChem (CID 140733709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).