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

C30H41N5O7 — CID 166719658

IUPAC(2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[(4-methanimidoyl-2-methoxyphenyl)methylcarbamoylamino]-4-methylpentanamide
SMILES[H]/N=C/c1ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NC(CC)C(=O)C(=O)NCc2cc(OC)cc(OC)c2)c(OC)c1
InChIInChI=1S/C30H41N5O7/c1-7-24(27(36)29(38)32-16-20-11-22(40-4)14-23(12-20)41-5)34-28(37)25(10-18(2)3)35-30(39)33-17-21-9-8-19(15-31)13-26(21)42-6/h8-9,11-15,18,24-25,31H,7,10,16-17H2,1-6H3,(H,32,38)(H,34,37)(H2,33,35,39)/b31-15+/t24?,25-/m0/s1
InChIKeyBUKSRLZRJRSUOU-LJIKABMTSA-N
MW583.69 g/mol
LogP2.70
Rot. Bonds16

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

(2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[(4-methanimidoyl-2-methoxyphenyl)methylcarbamoylamino]-4-methylpentanamide (PubChem CID 166719658) has the molecular formula C30H41N5O7 and a molecular weight of 583.69 g/mol. Its IUPAC name is (2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[(4-methanimidoyl-2-methoxyphenyl)methylcarbamoylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[(4-methanimidoyl-2-methoxyphenyl)methylcarbamoylamino]-4-methylpentanamide
PubChem CID166719658
Molecular FormulaC30H41N5O7
Molecular Weight583.69 g/mol
Exact Mass583.30
IUPAC Name(2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[(4-methanimidoyl-2-methoxyphenyl)methylcarbamoylamino]-4-methylpentanamide
SMILES[H]/N=C/c1ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NC(CC)C(=O)C(=O)NCc2cc(OC)cc(OC)c2)c(OC)c1
InChIInChI=1S/C30H41N5O7/c1-7-24(27(36)29(38)32-16-20-11-22(40-4)14-23(12-20)41-5)34-28(37)25(10-18(2)3)35-30(39)33-17-21-9-8-19(15-31)13-26(21)42-6/h8-9,11-15,18,24-25,31H,7,10,16-17H2,1-6H3,(H,32,38)(H,34,37)(H2,33,35,39)/b31-15+/t24?,25-/m0/s1
InChIKeyBUKSRLZRJRSUOU-LJIKABMTSA-N
XLogP2.70
TPSA167.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-cyano-2-methoxyphenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709332
(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
(2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methylpentanamide
CID 156831672
(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)-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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[(4-methanimidoyl-2-methoxyphenyl)methylcarbamoylamino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[(4-methanimidoyl-2-methoxyphenyl)methylcarbamoylamino]-4-methylpentanamide (CID 166719658) is (2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[(4-methanimidoyl-2-methoxyphenyl)methylcarbamoylamino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[(4-methanimidoyl-2-methoxyphenyl)methylcarbamoylamino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[(4-methanimidoyl-2-methoxyphenyl)methylcarbamoylamino]-4-methylpentanamide is [H]/N=C/c1ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NC(CC)C(=O)C(=O)NCc2cc(OC)cc(OC)c2)c(OC)c1.
What is the InChIKey of (2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[(4-methanimidoyl-2-methoxyphenyl)methylcarbamoylamino]-4-methylpentanamide?
The InChIKey is BUKSRLZRJRSUOU-LJIKABMTSA-N. The full InChI is InChI=1S/C30H41N5O7/c1-7-24(27(36)29(38)32-16-20-11-22(40-4)14-23(12-20)41-5)34-28(37)25(10-18(2)3)35-30(39)33-17-21-9-8-19(15-31)13-26(21)42-6/h8-9,11-15,18,24-25,31H,7,10,16-17H2,1-6H3,(H,32,38)(H,34,37)(H2,33,35,39)/b31-15+/t24?,25-/m0/s1.
What are the key properties of (2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[(4-methanimidoyl-2-methoxyphenyl)methylcarbamoylamino]-4-methylpentanamide?
(2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[(4-methanimidoyl-2-methoxyphenyl)methylcarbamoylamino]-4-methylpentanamide has a molecular weight of 583.69 g/mol, XLogP of 2.70, 16 rotatable bonds, 5 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-[(4-methanimidoyl-2-methoxyphenyl)methylcarbamoylamino]-4-methylpentanamide is sourced from PubChem (CID 166719658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).