(2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methylpentanamide

C30H39F3N4O8 — CID 156831672

IUPAC(2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methylpentanamide
SMILESCCC(NC(=O)[C@H](CC(C)C)NC(=O)NCc1cc(OC(F)(F)F)ccc1OC)C(=O)C(=O)NCc1cc(OC)cc(OC)c1
InChIInChI=1S/C30H39F3N4O8/c1-7-23(26(38)28(40)34-15-18-11-21(42-4)14-22(12-18)43-5)36-27(39)24(10-17(2)3)37-29(41)35-16-19-13-20(45-30(31,32)33)8-9-25(19)44-6/h8-9,11-14,17,23-24H,7,10,15-16H2,1-6H3,(H,34,40)(H,36,39)(H2,35,37,41)/t23?,24-/m0/s1
InChIKeyAMSJSAWERSGCTI-CGAIIQECSA-N
MW640.66 g/mol
LogP3.61
Rot. Bonds16

About (2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methylpentanamide

(2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methylpentanamide (PubChem CID 156831672) has the molecular formula C30H39F3N4O8 and a molecular weight of 640.66 g/mol. Its IUPAC name is (2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methylpentanamide
PubChem CID156831672
Molecular FormulaC30H39F3N4O8
Molecular Weight640.66 g/mol
Exact Mass640.27
IUPAC Name(2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methylpentanamide
SMILESCCC(NC(=O)[C@H](CC(C)C)NC(=O)NCc1cc(OC(F)(F)F)ccc1OC)C(=O)C(=O)NCc1cc(OC)cc(OC)c1
InChIInChI=1S/C30H39F3N4O8/c1-7-23(26(38)28(40)34-15-18-11-21(42-4)14-22(12-18)43-5)36-27(39)24(10-17(2)3)37-29(41)35-16-19-13-20(45-30(31,32)33)8-9-25(19)44-6/h8-9,11-14,17,23-24H,7,10,15-16H2,1-6H3,(H,34,40)(H,36,39)(H2,35,37,41)/t23?,24-/m0/s1
InChIKeyAMSJSAWERSGCTI-CGAIIQECSA-N
XLogP3.61
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.66
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoylamino]-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

(2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 156831751
2-[(4-cyano-2-methoxyphenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709332
(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
(2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[(4-methanimidoyl-2-methoxyphenyl)methylcarbamoylamino]-4-methylpentanamide
CID 166719658
(2S)-2-amino-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 156831725
N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanamide
CID 166709308
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)-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)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709313
(2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide
CID 167427951

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methylpentanamide (CID 156831672) is (2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methylpentanamide is CCC(NC(=O)[C@H](CC(C)C)NC(=O)NCc1cc(OC(F)(F)F)ccc1OC)C(=O)C(=O)NCc1cc(OC)cc(OC)c1.
What is the InChIKey of (2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methylpentanamide?
The InChIKey is AMSJSAWERSGCTI-CGAIIQECSA-N. The full InChI is InChI=1S/C30H39F3N4O8/c1-7-23(26(38)28(40)34-15-18-11-21(42-4)14-22(12-18)43-5)36-27(39)24(10-17(2)3)37-29(41)35-16-19-13-20(45-30(31,32)33)8-9-25(19)44-6/h8-9,11-14,17,23-24H,7,10,15-16H2,1-6H3,(H,34,40)(H,36,39)(H2,35,37,41)/t23?,24-/m0/s1.
What are the key properties of (2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methylpentanamide?
(2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methylpentanamide has a molecular weight of 640.66 g/mol, XLogP of 3.61, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methylpentanamide is sourced from PubChem (CID 156831672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).