2-[4-[(2S)-4,4-difluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid

C28H33F2N5O6 — CID 23647848

IUPAC2-[4-[(2S)-4,4-difluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N2CC(F)(F)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H33F2N5O6/c1-18-5-3-4-6-20(18)31-27(40)32-21-8-7-19(13-23(21)41-2)14-24(36)35-17-28(29,30)15-22(35)26(39)34-11-9-33(10-12-34)16-25(37)38/h3-8,13,22H,9-12,14-17H2,1-2H3,(H,37,38)(H2,31,32,40)/t22-/m0/s1
InChIKeyRUTOQXFHSANWNZ-QFIPXVFZSA-N
MW573.60 g/mol
LogP2.66
Rot. Bonds8

About 2-[4-[(2S)-4,4-difluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid

2-[4-[(2S)-4,4-difluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid (PubChem CID 23647848) has the molecular formula C28H33F2N5O6 and a molecular weight of 573.60 g/mol. Its IUPAC name is 2-[4-[(2S)-4,4-difluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-4,4-difluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
PubChem CID23647848
Molecular FormulaC28H33F2N5O6
Molecular Weight573.60 g/mol
Exact Mass573.24
IUPAC Name2-[4-[(2S)-4,4-difluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N2CC(F)(F)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H33F2N5O6/c1-18-5-3-4-6-20(18)31-27(40)32-21-8-7-19(13-23(21)41-2)14-24(36)35-17-28(29,30)15-22(35)26(39)34-11-9-33(10-12-34)16-25(37)38/h3-8,13,22H,9-12,14-17H2,1-2H3,(H,37,38)(H2,31,32,40)/t22-/m0/s1
InChIKeyRUTOQXFHSANWNZ-QFIPXVFZSA-N
XLogP2.66
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(2S)-4,4-difluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-4,4-difluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2S)-4,4-difluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid (CID 23647848) is 2-[4-[(2S)-4,4-difluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-4,4-difluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2S)-4,4-difluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid is COc1cc(CC(=O)N2CC(F)(F)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[4-[(2S)-4,4-difluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
The InChIKey is RUTOQXFHSANWNZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33F2N5O6/c1-18-5-3-4-6-20(18)31-27(40)32-21-8-7-19(13-23(21)41-2)14-24(36)35-17-28(29,30)15-22(35)26(39)34-11-9-33(10-12-34)16-25(37)38/h3-8,13,22H,9-12,14-17H2,1-2H3,(H,37,38)(H2,31,32,40)/t22-/m0/s1.
What are the key properties of 2-[4-[(2S)-4,4-difluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid?
2-[4-[(2S)-4,4-difluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid has a molecular weight of 573.60 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-4,4-difluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 23647848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).