(2S)-2-amino-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide

C20H31N3O5 — CID 156831725

IUPAC(2S)-2-amino-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
SMILESCCC(NC(=O)[C@@H](N)CC(C)C)C(=O)C(=O)NCc1cc(OC)cc(OC)c1
InChIInChI=1S/C20H31N3O5/c1-6-17(23-19(25)16(21)7-12(2)3)18(24)20(26)22-11-13-8-14(27-4)10-15(9-13)28-5/h8-10,12,16-17H,6-7,11,21H2,1-5H3,(H,22,26)(H,23,25)/t16-,17?/m0/s1
InChIKeyBOVUCNPRRXUSAV-BHWOMJMDSA-N
MW393.48 g/mol
LogP1.16
Rot. Bonds11

About (2S)-2-amino-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide

(2S)-2-amino-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide (PubChem CID 156831725) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
PubChem CID156831725
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Name(2S)-2-amino-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
SMILESCCC(NC(=O)[C@@H](N)CC(C)C)C(=O)C(=O)NCc1cc(OC)cc(OC)c1
InChIInChI=1S/C20H31N3O5/c1-6-17(23-19(25)16(21)7-12(2)3)18(24)20(26)22-11-13-8-14(27-4)10-15(9-13)28-5/h8-10,12,16-17H,6-7,11,21H2,1-5H3,(H,22,26)(H,23,25)/t16-,17?/m0/s1
InChIKeyBOVUCNPRRXUSAV-BHWOMJMDSA-N
XLogP1.16
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide with MolForge

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

Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-[[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10578062
(2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 156831751
(2S)-2-[(3,4-dichlorophenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709330
2-[(3,4-dichlorophenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709331
N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanamide
CID 166709308
2-[(4-cyano-2-methoxyphenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709332
(2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[3-[4-[2-(dimethylamino)ethoxy]phenyl]propanoylamino]-4-methylpentanamide
CID 156831742
N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[3-[4-[2-(dimethylamino)ethoxy]phenyl]propanoylamino]-4-methylpentanamide
CID 166709325
(2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methylpentanamide
CID 156831672
(2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[(4-methanimidoyl-2-methoxyphenyl)methylcarbamoylamino]-4-methylpentanamide
CID 166719658
(2Z)-2-(cyclopentylcarbamoylimino)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 178040950
2-amino-N-[(3-methoxyphenyl)methyl]-4-methylpentanamide
CID 60873373

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide (CID 156831725) is (2S)-2-amino-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide is CCC(NC(=O)[C@@H](N)CC(C)C)C(=O)C(=O)NCc1cc(OC)cc(OC)c1.
What is the InChIKey of (2S)-2-amino-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide?
The InChIKey is BOVUCNPRRXUSAV-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-6-17(23-19(25)16(21)7-12(2)3)18(24)20(26)22-11-13-8-14(27-4)10-15(9-13)28-5/h8-10,12,16-17H,6-7,11,21H2,1-5H3,(H,22,26)(H,23,25)/t16-,17?/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide?
(2S)-2-amino-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide has a molecular weight of 393.48 g/mol, XLogP of 1.16, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide is sourced from PubChem (CID 156831725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).