2-acetamido-N-benzyl-4-methyl-N-[2-methyl-1-oxo-1-[2-(5-phenylmethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethenylamino]propan-2-yl]pentanamide

C35H41N5O4 — CID 154060778

IUPAC2-acetamido-N-benzyl-4-methyl-N-[2-methyl-1-oxo-1-[2-(5-phenylmethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethenylamino]propan-2-yl]pentanamide
SMILESCC(=O)NC(CC(C)C)C(=O)N(Cc1ccccc1)C(C)(C)C(=O)NC=Cc1c[nH]c2cnc(OCc3ccccc3)cc12
InChIInChI=1S/C35H41N5O4/c1-24(2)18-30(39-25(3)41)33(42)40(22-26-12-8-6-9-13-26)35(4,5)34(43)36-17-16-28-20-37-31-21-38-32(19-29(28)31)44-23-27-14-10-7-11-15-27/h6-17,19-21,24,30,37H,18,22-23H2,1-5H3,(H,36,43)(H,39,41)
InChIKeyVIGQYILUQXSBOA-UHFFFAOYSA-N
MW595.74 g/mol
LogP5.59
Rot. Bonds13

About 2-acetamido-N-benzyl-4-methyl-N-[2-methyl-1-oxo-1-[2-(5-phenylmethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethenylamino]propan-2-yl]pentanamide

2-acetamido-N-benzyl-4-methyl-N-[2-methyl-1-oxo-1-[2-(5-phenylmethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethenylamino]propan-2-yl]pentanamide (PubChem CID 154060778) has the molecular formula C35H41N5O4 and a molecular weight of 595.74 g/mol. Its IUPAC name is 2-acetamido-N-benzyl-4-methyl-N-[2-methyl-1-oxo-1-[2-(5-phenylmethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethenylamino]propan-2-yl]pentanamide.

Molecular Properties

Compound Name2-acetamido-N-benzyl-4-methyl-N-[2-methyl-1-oxo-1-[2-(5-phenylmethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethenylamino]propan-2-yl]pentanamide
PubChem CID154060778
Molecular FormulaC35H41N5O4
Molecular Weight595.74 g/mol
Exact Mass595.32
IUPAC Name2-acetamido-N-benzyl-4-methyl-N-[2-methyl-1-oxo-1-[2-(5-phenylmethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethenylamino]propan-2-yl]pentanamide
SMILESCC(=O)NC(CC(C)C)C(=O)N(Cc1ccccc1)C(C)(C)C(=O)NC=Cc1c[nH]c2cnc(OCc3ccccc3)cc12
InChIInChI=1S/C35H41N5O4/c1-24(2)18-30(39-25(3)41)33(42)40(22-26-12-8-6-9-13-26)35(4,5)34(43)36-17-16-28-20-37-31-21-38-32(19-29(28)31)44-23-27-14-10-7-11-15-27/h6-17,19-21,24,30,37H,18,22-23H2,1-5H3,(H,36,43)(H,39,41)
InChIKeyVIGQYILUQXSBOA-UHFFFAOYSA-N
XLogP5.59
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-acetamido-N-benzyl-4-methyl-N-[2-methyl-1-oxo-1-[2-(5-phenylmethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethenylamino]propan-2-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-benzyl-4-methyl-N-[2-methyl-1-oxo-1-[2-(5-phenylmethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethenylamino]propan-2-yl]pentanamide?
The IUPAC name of 2-acetamido-N-benzyl-4-methyl-N-[2-methyl-1-oxo-1-[2-(5-phenylmethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethenylamino]propan-2-yl]pentanamide (CID 154060778) is 2-acetamido-N-benzyl-4-methyl-N-[2-methyl-1-oxo-1-[2-(5-phenylmethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethenylamino]propan-2-yl]pentanamide.
What is the SMILES notation for 2-acetamido-N-benzyl-4-methyl-N-[2-methyl-1-oxo-1-[2-(5-phenylmethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethenylamino]propan-2-yl]pentanamide?
The canonical SMILES for 2-acetamido-N-benzyl-4-methyl-N-[2-methyl-1-oxo-1-[2-(5-phenylmethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethenylamino]propan-2-yl]pentanamide is CC(=O)NC(CC(C)C)C(=O)N(Cc1ccccc1)C(C)(C)C(=O)NC=Cc1c[nH]c2cnc(OCc3ccccc3)cc12.
What is the InChIKey of 2-acetamido-N-benzyl-4-methyl-N-[2-methyl-1-oxo-1-[2-(5-phenylmethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethenylamino]propan-2-yl]pentanamide?
The InChIKey is VIGQYILUQXSBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O4/c1-24(2)18-30(39-25(3)41)33(42)40(22-26-12-8-6-9-13-26)35(4,5)34(43)36-17-16-28-20-37-31-21-38-32(19-29(28)31)44-23-27-14-10-7-11-15-27/h6-17,19-21,24,30,37H,18,22-23H2,1-5H3,(H,36,43)(H,39,41).
What are the key properties of 2-acetamido-N-benzyl-4-methyl-N-[2-methyl-1-oxo-1-[2-(5-phenylmethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethenylamino]propan-2-yl]pentanamide?
2-acetamido-N-benzyl-4-methyl-N-[2-methyl-1-oxo-1-[2-(5-phenylmethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethenylamino]propan-2-yl]pentanamide has a molecular weight of 595.74 g/mol, XLogP of 5.59, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-benzyl-4-methyl-N-[2-methyl-1-oxo-1-[2-(5-phenylmethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethenylamino]propan-2-yl]pentanamide is sourced from PubChem (CID 154060778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).