3-[4-[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]-5-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid

C31H38F3N5O5 — CID 18313848

IUPAC3-[4-[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]-5-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid
SMILESCC(C)CC1CN(CCC(=O)O)C(=O)CN1C(=O)Cc1ccc(NC(=O)Nc2ncccc2C2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C31H38F3N5O5/c1-19(2)14-22-17-38(13-11-28(42)43)27(41)18-39(22)26(40)16-20-9-10-25(24(15-20)31(32,33)34)36-30(44)37-29-23(8-5-12-35-29)21-6-3-4-7-21/h5,8-10,12,15,19,21-22H,3-4,6-7,11,13-14,16-18H2,1-2H3,(H,42,43)(H2,35,36,37,44)
InChIKeyPPYMJTNIYLVVQO-UHFFFAOYSA-N
MW617.67 g/mol
LogP5.50
Rot. Bonds10

About 3-[4-[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]-5-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid

3-[4-[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]-5-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid (PubChem CID 18313848) has the molecular formula C31H38F3N5O5 and a molecular weight of 617.67 g/mol. Its IUPAC name is 3-[4-[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]-5-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]-5-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid
PubChem CID18313848
Molecular FormulaC31H38F3N5O5
Molecular Weight617.67 g/mol
Exact Mass617.28
IUPAC Name3-[4-[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]-5-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid
SMILESCC(C)CC1CN(CCC(=O)O)C(=O)CN1C(=O)Cc1ccc(NC(=O)Nc2ncccc2C2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C31H38F3N5O5/c1-19(2)14-22-17-38(13-11-28(42)43)27(41)18-39(22)26(40)16-20-9-10-25(24(15-20)31(32,33)34)36-30(44)37-29-23(8-5-12-35-29)21-6-3-4-7-21/h5,8-10,12,15,19,21-22H,3-4,6-7,11,13-14,16-18H2,1-2H3,(H,42,43)(H2,35,36,37,44)
InChIKeyPPYMJTNIYLVVQO-UHFFFAOYSA-N
XLogP5.50
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.67
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]-5-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]-5-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid (CID 18313848) is 3-[4-[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]-5-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]-5-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]-5-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid is CC(C)CC1CN(CCC(=O)O)C(=O)CN1C(=O)Cc1ccc(NC(=O)Nc2ncccc2C2CCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]-5-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid?
The InChIKey is PPYMJTNIYLVVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N5O5/c1-19(2)14-22-17-38(13-11-28(42)43)27(41)18-39(22)26(40)16-20-9-10-25(24(15-20)31(32,33)34)36-30(44)37-29-23(8-5-12-35-29)21-6-3-4-7-21/h5,8-10,12,15,19,21-22H,3-4,6-7,11,13-14,16-18H2,1-2H3,(H,42,43)(H2,35,36,37,44).
What are the key properties of 3-[4-[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]-5-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid?
3-[4-[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]-5-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid has a molecular weight of 617.67 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]-5-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid is sourced from PubChem (CID 18313848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).