4,4-dimethyl-3-[[2-[[(2S)-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pentanoic acid

C19H33N3O6 — CID 171718847

IUPAC4,4-dimethyl-3-[[2-[[(2S)-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pentanoic acid
SMILESCC(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)C(CC(=O)O)C(C)(C)C
InChIInChI=1S/C19H33N3O6/c1-10(2)16(26)11(3)22-17(27)12(4)21-14(23)9-20-18(28)13(8-15(24)25)19(5,6)7/h10-13H,8-9H2,1-7H3,(H,20,28)(H,21,23)(H,22,27)(H,24,25)/t11-,12-,13?/m0/s1
InChIKeyZHPQCYBSPQKDGX-VYAYZGMFSA-N
MW399.49 g/mol
LogP0.47
Rot. Bonds10

About 4,4-dimethyl-3-[[2-[[(2S)-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pentanoic acid

4,4-dimethyl-3-[[2-[[(2S)-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pentanoic acid (PubChem CID 171718847) has the molecular formula C19H33N3O6 and a molecular weight of 399.49 g/mol. Its IUPAC name is 4,4-dimethyl-3-[[2-[[(2S)-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-3-[[2-[[(2S)-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pentanoic acid
PubChem CID171718847
Molecular FormulaC19H33N3O6
Molecular Weight399.49 g/mol
Exact Mass399.24
IUPAC Name4,4-dimethyl-3-[[2-[[(2S)-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pentanoic acid
SMILESCC(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)C(CC(=O)O)C(C)(C)C
InChIInChI=1S/C19H33N3O6/c1-10(2)16(26)11(3)22-17(27)12(4)21-14(23)9-20-18(28)13(8-15(24)25)19(5,6)7/h10-13H,8-9H2,1-7H3,(H,20,28)(H,21,23)(H,22,27)(H,24,25)/t11-,12-,13?/m0/s1
InChIKeyZHPQCYBSPQKDGX-VYAYZGMFSA-N
XLogP0.47
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4,4-dimethyl-3-[[2-[[(2S)-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[[2-[[(2S)-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-3-[[2-[[(2S)-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pentanoic acid (CID 171718847) is 4,4-dimethyl-3-[[2-[[(2S)-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-3-[[2-[[(2S)-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-3-[[2-[[(2S)-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pentanoic acid is CC(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)C(CC(=O)O)C(C)(C)C.
What is the InChIKey of 4,4-dimethyl-3-[[2-[[(2S)-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pentanoic acid?
The InChIKey is ZHPQCYBSPQKDGX-VYAYZGMFSA-N. The full InChI is InChI=1S/C19H33N3O6/c1-10(2)16(26)11(3)22-17(27)12(4)21-14(23)9-20-18(28)13(8-15(24)25)19(5,6)7/h10-13H,8-9H2,1-7H3,(H,20,28)(H,21,23)(H,22,27)(H,24,25)/t11-,12-,13?/m0/s1.
What are the key properties of 4,4-dimethyl-3-[[2-[[(2S)-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pentanoic acid?
4,4-dimethyl-3-[[2-[[(2S)-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pentanoic acid has a molecular weight of 399.49 g/mol, XLogP of 0.47, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[[2-[[(2S)-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pentanoic acid is sourced from PubChem (CID 171718847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).