(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide

C19H34N4O4 — CID 141100175

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide
SMILESCC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(C)C
InChIInChI=1S/C19H34N4O4/c1-10(2)15(20)18(26)21-12(5)17(25)22-16(11(3)4)19(27)23-9-7-8-14(23)13(6)24/h10-12,14-16H,7-9,20H2,1-6H3,(H,21,26)(H,22,25)/t12-,14-,15-,16-/m0/s1
InChIKeyWQRXPPICGFTZHW-TUUVXOQKSA-N
MW382.51 g/mol
LogP0.20
Rot. Bonds8

About (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide

(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide (PubChem CID 141100175) has the molecular formula C19H34N4O4 and a molecular weight of 382.51 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide
PubChem CID141100175
Molecular FormulaC19H34N4O4
Molecular Weight382.51 g/mol
Exact Mass382.26
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide
SMILESCC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(C)C
InChIInChI=1S/C19H34N4O4/c1-10(2)15(20)18(26)21-12(5)17(25)22-16(11(3)4)19(27)23-9-7-8-14(23)13(6)24/h10-12,14-16H,7-9,20H2,1-6H3,(H,21,26)(H,22,25)/t12-,14-,15-,16-/m0/s1
InChIKeyWQRXPPICGFTZHW-TUUVXOQKSA-N
XLogP0.20
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 145458956
(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 11775060
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 11650774
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 19940471
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 175941092
(2S)-1-[(2R)-2-acetylpyrrolidin-1-yl]-2-aminopropan-1-one
CID 59945910
2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid
CID 23290700
1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18224166
(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 67726436
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22702252
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19941849
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 134827423

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide (CID 141100175) is (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide is CC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide?
The InChIKey is WQRXPPICGFTZHW-TUUVXOQKSA-N. The full InChI is InChI=1S/C19H34N4O4/c1-10(2)15(20)18(26)21-12(5)17(25)22-16(11(3)4)19(27)23-9-7-8-14(23)13(6)24/h10-12,14-16H,7-9,20H2,1-6H3,(H,21,26)(H,22,25)/t12-,14-,15-,16-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide?
(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide has a molecular weight of 382.51 g/mol, XLogP of 0.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide is sourced from PubChem (CID 141100175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).