(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylic acid

C36H39FN4O5 — CID 67772256

IUPAC(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylic acid
SMILESCc1c(F)cccc1Cc1c(-c2ccccc2)c2ccccn2c1C(=O)N1CCN(C(=O)O)[C@@H](CC(=O)NCC2CCOCC2)C1
InChIInChI=1S/C36H39FN4O5/c1-24-27(10-7-11-30(24)37)20-29-33(26-8-3-2-4-9-26)31-12-5-6-15-41(31)34(29)35(43)39-16-17-40(36(44)45)28(23-39)21-32(42)38-22-25-13-18-46-19-14-25/h2-12,15,25,28H,13-14,16-23H2,1H3,(H,38,42)(H,44,45)/t28-/m0/s1
InChIKeyNZHCBBOTOORINL-NDEPHWFRSA-N
MW626.73 g/mol
LogP5.38
Rot. Bonds8

About (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylic acid

(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylic acid (PubChem CID 67772256) has the molecular formula C36H39FN4O5 and a molecular weight of 626.73 g/mol. Its IUPAC name is (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylic acid
PubChem CID67772256
Molecular FormulaC36H39FN4O5
Molecular Weight626.73 g/mol
Exact Mass626.29
IUPAC Name(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylic acid
SMILESCc1c(F)cccc1Cc1c(-c2ccccc2)c2ccccn2c1C(=O)N1CCN(C(=O)O)[C@@H](CC(=O)NCC2CCOCC2)C1
InChIInChI=1S/C36H39FN4O5/c1-24-27(10-7-11-30(24)37)20-29-33(26-8-3-2-4-9-26)31-12-5-6-15-41(31)34(29)35(43)39-16-17-40(36(44)45)28(23-39)21-32(42)38-22-25-13-18-46-19-14-25/h2-12,15,25,28H,13-14,16-23H2,1H3,(H,38,42)(H,44,45)/t28-/m0/s1
InChIKeyNZHCBBOTOORINL-NDEPHWFRSA-N
XLogP5.38
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.73
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylic acid (CID 67772256) is (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylic acid is Cc1c(F)cccc1Cc1c(-c2ccccc2)c2ccccn2c1C(=O)N1CCN(C(=O)O)[C@@H](CC(=O)NCC2CCOCC2)C1.
What is the InChIKey of (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylic acid?
The InChIKey is NZHCBBOTOORINL-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H39FN4O5/c1-24-27(10-7-11-30(24)37)20-29-33(26-8-3-2-4-9-26)31-12-5-6-15-41(31)34(29)35(43)39-16-17-40(36(44)45)28(23-39)21-32(42)38-22-25-13-18-46-19-14-25/h2-12,15,25,28H,13-14,16-23H2,1H3,(H,38,42)(H,44,45)/t28-/m0/s1.
What are the key properties of (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylic acid?
(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylic acid has a molecular weight of 626.73 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67772256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).