(2S)-N-benzyl-N-(1,5-dipyridin-4-ylpentan-3-yl)-4-methyl-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]pentanamide

C40H48N4O6 — CID 18667015

IUPAC(2S)-N-benzyl-N-(1,5-dipyridin-4-ylpentan-3-yl)-4-methyl-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]pentanamide
SMILESCOc1cc(C(=O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(Cc2ccccc2)C(CCc2ccncc2)CCc2ccncc2)cc(OC)c1OC
InChIInChI=1S/C40H48N4O6/c1-28(2)24-34(43(3)40(47)37(45)32-25-35(48-4)38(50-6)36(26-32)49-5)39(46)44(27-31-10-8-7-9-11-31)33(14-12-29-16-20-41-21-17-29)15-13-30-18-22-42-23-19-30/h7-11,16-23,25-26,28,33-34H,12-15,24,27H2,1-6H3/t34-/m0/s1
InChIKeyWVEXTLDBIXYYSY-UMSFTDKQSA-N
MW680.85 g/mol
LogP6.22
Rot. Bonds18

About (2S)-N-benzyl-N-(1,5-dipyridin-4-ylpentan-3-yl)-4-methyl-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]pentanamide

(2S)-N-benzyl-N-(1,5-dipyridin-4-ylpentan-3-yl)-4-methyl-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]pentanamide (PubChem CID 18667015) has the molecular formula C40H48N4O6 and a molecular weight of 680.85 g/mol. Its IUPAC name is (2S)-N-benzyl-N-(1,5-dipyridin-4-ylpentan-3-yl)-4-methyl-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-N-(1,5-dipyridin-4-ylpentan-3-yl)-4-methyl-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]pentanamide
PubChem CID18667015
Molecular FormulaC40H48N4O6
Molecular Weight680.85 g/mol
Exact Mass680.36
IUPAC Name(2S)-N-benzyl-N-(1,5-dipyridin-4-ylpentan-3-yl)-4-methyl-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]pentanamide
SMILESCOc1cc(C(=O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(Cc2ccccc2)C(CCc2ccncc2)CCc2ccncc2)cc(OC)c1OC
InChIInChI=1S/C40H48N4O6/c1-28(2)24-34(43(3)40(47)37(45)32-25-35(48-4)38(50-6)36(26-32)49-5)39(46)44(27-31-10-8-7-9-11-31)33(14-12-29-16-20-41-21-17-29)15-13-30-18-22-42-23-19-30/h7-11,16-23,25-26,28,33-34H,12-15,24,27H2,1-6H3/t34-/m0/s1
InChIKeyWVEXTLDBIXYYSY-UMSFTDKQSA-N
XLogP6.22
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-N-benzyl-N-(1,5-dipyridin-4-ylpentan-3-yl)-4-methyl-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-N-(1,5-dipyridin-4-ylpentan-3-yl)-4-methyl-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]pentanamide?
The IUPAC name of (2S)-N-benzyl-N-(1,5-dipyridin-4-ylpentan-3-yl)-4-methyl-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]pentanamide (CID 18667015) is (2S)-N-benzyl-N-(1,5-dipyridin-4-ylpentan-3-yl)-4-methyl-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-benzyl-N-(1,5-dipyridin-4-ylpentan-3-yl)-4-methyl-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]pentanamide?
The canonical SMILES for (2S)-N-benzyl-N-(1,5-dipyridin-4-ylpentan-3-yl)-4-methyl-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]pentanamide is COc1cc(C(=O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(Cc2ccccc2)C(CCc2ccncc2)CCc2ccncc2)cc(OC)c1OC.
What is the InChIKey of (2S)-N-benzyl-N-(1,5-dipyridin-4-ylpentan-3-yl)-4-methyl-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]pentanamide?
The InChIKey is WVEXTLDBIXYYSY-UMSFTDKQSA-N. The full InChI is InChI=1S/C40H48N4O6/c1-28(2)24-34(43(3)40(47)37(45)32-25-35(48-4)38(50-6)36(26-32)49-5)39(46)44(27-31-10-8-7-9-11-31)33(14-12-29-16-20-41-21-17-29)15-13-30-18-22-42-23-19-30/h7-11,16-23,25-26,28,33-34H,12-15,24,27H2,1-6H3/t34-/m0/s1.
What are the key properties of (2S)-N-benzyl-N-(1,5-dipyridin-4-ylpentan-3-yl)-4-methyl-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]pentanamide?
(2S)-N-benzyl-N-(1,5-dipyridin-4-ylpentan-3-yl)-4-methyl-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]pentanamide has a molecular weight of 680.85 g/mol, XLogP of 6.22, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-N-(1,5-dipyridin-4-ylpentan-3-yl)-4-methyl-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]pentanamide is sourced from PubChem (CID 18667015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).