(3R)-3-[[(5-ethoxy-5-oxopentanoyl)-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid

C34H42N4O6 — CID 68665088

IUPAC(3R)-3-[[(5-ethoxy-5-oxopentanoyl)-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
SMILESCCOC(=O)CCCC(=O)N(C[C@@H]1CN(C(=O)O)CCN1C(=O)c1cc(C)n(-c2ccccc2)c1-c1ccccc1)C(C)C
InChIInChI=1S/C34H42N4O6/c1-5-44-31(40)18-12-17-30(39)37(24(2)3)23-28-22-35(34(42)43)19-20-36(28)33(41)29-21-25(4)38(27-15-10-7-11-16-27)32(29)26-13-8-6-9-14-26/h6-11,13-16,21,24,28H,5,12,17-20,22-23H2,1-4H3,(H,42,43)/t28-/m0/s1
InChIKeyGLUVDVPNGKPDJK-NDEPHWFRSA-N
MW602.73 g/mol
LogP5.23
Rot. Bonds11

About (3R)-3-[[(5-ethoxy-5-oxopentanoyl)-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid

(3R)-3-[[(5-ethoxy-5-oxopentanoyl)-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid (PubChem CID 68665088) has the molecular formula C34H42N4O6 and a molecular weight of 602.73 g/mol. Its IUPAC name is (3R)-3-[[(5-ethoxy-5-oxopentanoyl)-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(5-ethoxy-5-oxopentanoyl)-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
PubChem CID68665088
Molecular FormulaC34H42N4O6
Molecular Weight602.73 g/mol
Exact Mass602.31
IUPAC Name(3R)-3-[[(5-ethoxy-5-oxopentanoyl)-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
SMILESCCOC(=O)CCCC(=O)N(C[C@@H]1CN(C(=O)O)CCN1C(=O)c1cc(C)n(-c2ccccc2)c1-c1ccccc1)C(C)C
InChIInChI=1S/C34H42N4O6/c1-5-44-31(40)18-12-17-30(39)37(24(2)3)23-28-22-35(34(42)43)19-20-36(28)33(41)29-21-25(4)38(27-15-10-7-11-16-27)32(29)26-13-8-6-9-14-26/h6-11,13-16,21,24,28H,5,12,17-20,22-23H2,1-4H3,(H,42,43)/t28-/m0/s1
InChIKeyGLUVDVPNGKPDJK-NDEPHWFRSA-N
XLogP5.23
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(5-ethoxy-5-oxopentanoyl)-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[(5-ethoxy-5-oxopentanoyl)-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid (CID 68665088) is (3R)-3-[[(5-ethoxy-5-oxopentanoyl)-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(5-ethoxy-5-oxopentanoyl)-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[(5-ethoxy-5-oxopentanoyl)-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid is CCOC(=O)CCCC(=O)N(C[C@@H]1CN(C(=O)O)CCN1C(=O)c1cc(C)n(-c2ccccc2)c1-c1ccccc1)C(C)C.
What is the InChIKey of (3R)-3-[[(5-ethoxy-5-oxopentanoyl)-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
The InChIKey is GLUVDVPNGKPDJK-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H42N4O6/c1-5-44-31(40)18-12-17-30(39)37(24(2)3)23-28-22-35(34(42)43)19-20-36(28)33(41)29-21-25(4)38(27-15-10-7-11-16-27)32(29)26-13-8-6-9-14-26/h6-11,13-16,21,24,28H,5,12,17-20,22-23H2,1-4H3,(H,42,43)/t28-/m0/s1.
What are the key properties of (3R)-3-[[(5-ethoxy-5-oxopentanoyl)-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
(3R)-3-[[(5-ethoxy-5-oxopentanoyl)-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid has a molecular weight of 602.73 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(5-ethoxy-5-oxopentanoyl)-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 68665088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).