2-[[2-[1-(2-aminopropanoyl)pyrrolidin-2-yl]acetyl]amino]-N-(1-chloro-4-methyl-2-oxopentan-3-yl)propanamide

C18H31ClN4O4 — CID 91200560

IUPAC2-[[2-[1-(2-aminopropanoyl)pyrrolidin-2-yl]acetyl]amino]-N-(1-chloro-4-methyl-2-oxopentan-3-yl)propanamide
SMILESCC(N)C(=O)N1CCCC1CC(=O)NC(C)C(=O)NC(C(=O)CCl)C(C)C
InChIInChI=1S/C18H31ClN4O4/c1-10(2)16(14(24)9-19)22-17(26)12(4)21-15(25)8-13-6-5-7-23(13)18(27)11(3)20/h10-13,16H,5-9,20H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyMWNJYRPTCKNBHR-UHFFFAOYSA-N
MW402.92 g/mol
LogP0.17
Rot. Bonds9

About 2-[[2-[1-(2-aminopropanoyl)pyrrolidin-2-yl]acetyl]amino]-N-(1-chloro-4-methyl-2-oxopentan-3-yl)propanamide

2-[[2-[1-(2-aminopropanoyl)pyrrolidin-2-yl]acetyl]amino]-N-(1-chloro-4-methyl-2-oxopentan-3-yl)propanamide (PubChem CID 91200560) has the molecular formula C18H31ClN4O4 and a molecular weight of 402.92 g/mol. Its IUPAC name is 2-[[2-[1-(2-aminopropanoyl)pyrrolidin-2-yl]acetyl]amino]-N-(1-chloro-4-methyl-2-oxopentan-3-yl)propanamide.

Molecular Properties

Compound Name2-[[2-[1-(2-aminopropanoyl)pyrrolidin-2-yl]acetyl]amino]-N-(1-chloro-4-methyl-2-oxopentan-3-yl)propanamide
PubChem CID91200560
Molecular FormulaC18H31ClN4O4
Molecular Weight402.92 g/mol
Exact Mass402.20
IUPAC Name2-[[2-[1-(2-aminopropanoyl)pyrrolidin-2-yl]acetyl]amino]-N-(1-chloro-4-methyl-2-oxopentan-3-yl)propanamide
SMILESCC(N)C(=O)N1CCCC1CC(=O)NC(C)C(=O)NC(C(=O)CCl)C(C)C
InChIInChI=1S/C18H31ClN4O4/c1-10(2)16(14(24)9-19)22-17(26)12(4)21-15(25)8-13-6-5-7-23(13)18(27)11(3)20/h10-13,16H,5-9,20H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyMWNJYRPTCKNBHR-UHFFFAOYSA-N
XLogP0.17
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 162368889
(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
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 175941092
2-[1-[(2S)-2-aminopropanoyl]piperidin-2-yl]acetamide;hydrochloride
CID 119307888
(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
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 10305959
N-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]acetamide
CID 66567586
(2S)-2-[[(2S)-2-[[(3S)-3-[[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]propanoic acid
CID 101353967
2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid
CID 23290700
N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride
CID 119634129
2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid
CID 18238137
(2R)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 99703866

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(2-aminopropanoyl)pyrrolidin-2-yl]acetyl]amino]-N-(1-chloro-4-methyl-2-oxopentan-3-yl)propanamide?
The IUPAC name of 2-[[2-[1-(2-aminopropanoyl)pyrrolidin-2-yl]acetyl]amino]-N-(1-chloro-4-methyl-2-oxopentan-3-yl)propanamide (CID 91200560) is 2-[[2-[1-(2-aminopropanoyl)pyrrolidin-2-yl]acetyl]amino]-N-(1-chloro-4-methyl-2-oxopentan-3-yl)propanamide.
What is the SMILES notation for 2-[[2-[1-(2-aminopropanoyl)pyrrolidin-2-yl]acetyl]amino]-N-(1-chloro-4-methyl-2-oxopentan-3-yl)propanamide?
The canonical SMILES for 2-[[2-[1-(2-aminopropanoyl)pyrrolidin-2-yl]acetyl]amino]-N-(1-chloro-4-methyl-2-oxopentan-3-yl)propanamide is CC(N)C(=O)N1CCCC1CC(=O)NC(C)C(=O)NC(C(=O)CCl)C(C)C.
What is the InChIKey of 2-[[2-[1-(2-aminopropanoyl)pyrrolidin-2-yl]acetyl]amino]-N-(1-chloro-4-methyl-2-oxopentan-3-yl)propanamide?
The InChIKey is MWNJYRPTCKNBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN4O4/c1-10(2)16(14(24)9-19)22-17(26)12(4)21-15(25)8-13-6-5-7-23(13)18(27)11(3)20/h10-13,16H,5-9,20H2,1-4H3,(H,21,25)(H,22,26).
What are the key properties of 2-[[2-[1-(2-aminopropanoyl)pyrrolidin-2-yl]acetyl]amino]-N-(1-chloro-4-methyl-2-oxopentan-3-yl)propanamide?
2-[[2-[1-(2-aminopropanoyl)pyrrolidin-2-yl]acetyl]amino]-N-(1-chloro-4-methyl-2-oxopentan-3-yl)propanamide has a molecular weight of 402.92 g/mol, XLogP of 0.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(2-aminopropanoyl)pyrrolidin-2-yl]acetyl]amino]-N-(1-chloro-4-methyl-2-oxopentan-3-yl)propanamide is sourced from PubChem (CID 91200560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).