(2S)-N-[3,4-dioxo-4-(propylamino)butan-2-yl]-2-(methylamino)-4-oxo-4-pyrrolidin-1-ylbutanamide

C16H28N4O4 — CID 59968590

IUPAC(2S)-N-[3,4-dioxo-4-(propylamino)butan-2-yl]-2-(methylamino)-4-oxo-4-pyrrolidin-1-ylbutanamide
SMILESCCCNC(=O)C(=O)C(C)NC(=O)[C@H](CC(=O)N1CCCC1)NC
InChIInChI=1S/C16H28N4O4/c1-4-7-18-16(24)14(22)11(2)19-15(23)12(17-3)10-13(21)20-8-5-6-9-20/h11-12,17H,4-10H2,1-3H3,(H,18,24)(H,19,23)/t11?,12-/m0/s1
InChIKeyZSUFFKMSAUMNQT-KIYNQFGBSA-N
MW340.42 g/mol
LogP-0.81
Rot. Bonds9

About (2S)-N-[3,4-dioxo-4-(propylamino)butan-2-yl]-2-(methylamino)-4-oxo-4-pyrrolidin-1-ylbutanamide

(2S)-N-[3,4-dioxo-4-(propylamino)butan-2-yl]-2-(methylamino)-4-oxo-4-pyrrolidin-1-ylbutanamide (PubChem CID 59968590) has the molecular formula C16H28N4O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (2S)-N-[3,4-dioxo-4-(propylamino)butan-2-yl]-2-(methylamino)-4-oxo-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound Name(2S)-N-[3,4-dioxo-4-(propylamino)butan-2-yl]-2-(methylamino)-4-oxo-4-pyrrolidin-1-ylbutanamide
PubChem CID59968590
Molecular FormulaC16H28N4O4
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Name(2S)-N-[3,4-dioxo-4-(propylamino)butan-2-yl]-2-(methylamino)-4-oxo-4-pyrrolidin-1-ylbutanamide
SMILESCCCNC(=O)C(=O)C(C)NC(=O)[C@H](CC(=O)N1CCCC1)NC
InChIInChI=1S/C16H28N4O4/c1-4-7-18-16(24)14(22)11(2)19-15(23)12(17-3)10-13(21)20-8-5-6-9-20/h11-12,17H,4-10H2,1-3H3,(H,18,24)(H,19,23)/t11?,12-/m0/s1
InChIKeyZSUFFKMSAUMNQT-KIYNQFGBSA-N
XLogP-0.81
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-propylpropanamide
CID 60695646
2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-N-propylpropanamide
CID 60677295
(2S)-2-(methylamino)-N-[(2S,5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-1,6-dioxo-1,6-dipyrrolidin-1-ylhexan-2-yl]pentanamide
CID 71159117
2-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)butanamide
CID 110280633
2-(butan-2-ylamino)-4-oxo-4-pyrrolidin-1-ylbutanamide
CID 66431515
(2S)-2-piperidin-1-yl-N-propylpropanamide
CID 95274593
3-(butan-2-ylamino)-1-pyrrolidin-1-ylbutan-1-one
CID 170295509
2-methyl-N-[1-oxo-1-(propylamino)propan-2-yl]propanamide
CID 60659584
N-[1-oxo-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butan-2-yl]pentanamide
CID 123242180
4-amino-2-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 80543621
(3R)-3-methyl-1-piperidin-1-ylpentan-1-one
CID 174011715
4-methyl-2-[2-(methylamino)butanoylamino]-N-propylpentanamide
CID 166698451

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3,4-dioxo-4-(propylamino)butan-2-yl]-2-(methylamino)-4-oxo-4-pyrrolidin-1-ylbutanamide?
The IUPAC name of (2S)-N-[3,4-dioxo-4-(propylamino)butan-2-yl]-2-(methylamino)-4-oxo-4-pyrrolidin-1-ylbutanamide (CID 59968590) is (2S)-N-[3,4-dioxo-4-(propylamino)butan-2-yl]-2-(methylamino)-4-oxo-4-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for (2S)-N-[3,4-dioxo-4-(propylamino)butan-2-yl]-2-(methylamino)-4-oxo-4-pyrrolidin-1-ylbutanamide?
The canonical SMILES for (2S)-N-[3,4-dioxo-4-(propylamino)butan-2-yl]-2-(methylamino)-4-oxo-4-pyrrolidin-1-ylbutanamide is CCCNC(=O)C(=O)C(C)NC(=O)[C@H](CC(=O)N1CCCC1)NC.
What is the InChIKey of (2S)-N-[3,4-dioxo-4-(propylamino)butan-2-yl]-2-(methylamino)-4-oxo-4-pyrrolidin-1-ylbutanamide?
The InChIKey is ZSUFFKMSAUMNQT-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H28N4O4/c1-4-7-18-16(24)14(22)11(2)19-15(23)12(17-3)10-13(21)20-8-5-6-9-20/h11-12,17H,4-10H2,1-3H3,(H,18,24)(H,19,23)/t11?,12-/m0/s1.
What are the key properties of (2S)-N-[3,4-dioxo-4-(propylamino)butan-2-yl]-2-(methylamino)-4-oxo-4-pyrrolidin-1-ylbutanamide?
(2S)-N-[3,4-dioxo-4-(propylamino)butan-2-yl]-2-(methylamino)-4-oxo-4-pyrrolidin-1-ylbutanamide has a molecular weight of 340.42 g/mol, XLogP of -0.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3,4-dioxo-4-(propylamino)butan-2-yl]-2-(methylamino)-4-oxo-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 59968590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).