2-[(3R)-3-[3-[5-[3-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2,2-difluoropropoxy]hexan-2-yloxy]propyl]pyrrolidin-1-yl]-N-propan-2-ylacetamide

C32H61F2N5O4 — CID 170372120

IUPAC2-[(3R)-3-[3-[5-[3-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2,2-difluoropropoxy]hexan-2-yloxy]propyl]pyrrolidin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CC[C@@H](CCCOC(C)CCC(C)OCC(F)(F)CN2C[C@@H](C)N(CC(=O)NC(C)C)[C@@H](C)C2)C1
InChIInChI=1S/C32H61F2N5O4/c1-23(2)35-30(40)19-37-14-13-29(18-37)10-9-15-42-27(7)11-12-28(8)43-22-32(33,34)21-38-16-25(5)39(26(6)17-38)20-31(41)36-24(3)4/h23-29H,9-22H2,1-8H3,(H,35,40)(H,36,41)/t25-,26+,27?,28?,29-/m1/s1
InChIKeyAHISMKARWDJVKN-CARBPKPPSA-N
MW617.87 g/mol
LogP3.76
Rot. Bonds19

About 2-[(3R)-3-[3-[5-[3-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2,2-difluoropropoxy]hexan-2-yloxy]propyl]pyrrolidin-1-yl]-N-propan-2-ylacetamide

2-[(3R)-3-[3-[5-[3-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2,2-difluoropropoxy]hexan-2-yloxy]propyl]pyrrolidin-1-yl]-N-propan-2-ylacetamide (PubChem CID 170372120) has the molecular formula C32H61F2N5O4 and a molecular weight of 617.87 g/mol. Its IUPAC name is 2-[(3R)-3-[3-[5-[3-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2,2-difluoropropoxy]hexan-2-yloxy]propyl]pyrrolidin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(3R)-3-[3-[5-[3-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2,2-difluoropropoxy]hexan-2-yloxy]propyl]pyrrolidin-1-yl]-N-propan-2-ylacetamide
PubChem CID170372120
Molecular FormulaC32H61F2N5O4
Molecular Weight617.87 g/mol
Exact Mass617.47
IUPAC Name2-[(3R)-3-[3-[5-[3-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2,2-difluoropropoxy]hexan-2-yloxy]propyl]pyrrolidin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CC[C@@H](CCCOC(C)CCC(C)OCC(F)(F)CN2C[C@@H](C)N(CC(=O)NC(C)C)[C@@H](C)C2)C1
InChIInChI=1S/C32H61F2N5O4/c1-23(2)35-30(40)19-37-14-13-29(18-37)10-9-15-42-27(7)11-12-28(8)43-22-32(33,34)21-38-16-25(5)39(26(6)17-38)20-31(41)36-24(3)4/h23-29H,9-22H2,1-8H3,(H,35,40)(H,36,41)/t25-,26+,27?,28?,29-/m1/s1
InChIKeyAHISMKARWDJVKN-CARBPKPPSA-N
XLogP3.76
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.87
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(3R)-3-[3-[5-[3-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2,2-difluoropropoxy]hexan-2-yloxy]propyl]pyrrolidin-1-yl]-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[3-[5-[3-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2,2-difluoropropoxy]hexan-2-yloxy]propyl]pyrrolidin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(3R)-3-[3-[5-[3-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2,2-difluoropropoxy]hexan-2-yloxy]propyl]pyrrolidin-1-yl]-N-propan-2-ylacetamide (CID 170372120) is 2-[(3R)-3-[3-[5-[3-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2,2-difluoropropoxy]hexan-2-yloxy]propyl]pyrrolidin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(3R)-3-[3-[5-[3-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2,2-difluoropropoxy]hexan-2-yloxy]propyl]pyrrolidin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(3R)-3-[3-[5-[3-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2,2-difluoropropoxy]hexan-2-yloxy]propyl]pyrrolidin-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)CN1CC[C@@H](CCCOC(C)CCC(C)OCC(F)(F)CN2C[C@@H](C)N(CC(=O)NC(C)C)[C@@H](C)C2)C1.
What is the InChIKey of 2-[(3R)-3-[3-[5-[3-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2,2-difluoropropoxy]hexan-2-yloxy]propyl]pyrrolidin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is AHISMKARWDJVKN-CARBPKPPSA-N. The full InChI is InChI=1S/C32H61F2N5O4/c1-23(2)35-30(40)19-37-14-13-29(18-37)10-9-15-42-27(7)11-12-28(8)43-22-32(33,34)21-38-16-25(5)39(26(6)17-38)20-31(41)36-24(3)4/h23-29H,9-22H2,1-8H3,(H,35,40)(H,36,41)/t25-,26+,27?,28?,29-/m1/s1.
What are the key properties of 2-[(3R)-3-[3-[5-[3-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2,2-difluoropropoxy]hexan-2-yloxy]propyl]pyrrolidin-1-yl]-N-propan-2-ylacetamide?
2-[(3R)-3-[3-[5-[3-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2,2-difluoropropoxy]hexan-2-yloxy]propyl]pyrrolidin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 617.87 g/mol, XLogP of 3.76, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[3-[5-[3-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2,2-difluoropropoxy]hexan-2-yloxy]propyl]pyrrolidin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 170372120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).