(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-ethyl-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide

C29H33FN4O3 — CID 25132524

IUPAC(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-ethyl-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
SMILESCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@H](N)Cc1ccc(F)cc1
InChIInChI=1S/C29H33FN4O3/c1-3-25-29(37)34(15-14-33(25)28(36)24(31)17-19-9-12-23(30)13-10-19)26(27(35)32-2)18-20-8-11-21-6-4-5-7-22(21)16-20/h4-13,16,24-26H,3,14-15,17-18,31H2,1-2H3,(H,32,35)/t24-,25+,26+/m1/s1
InChIKeyYBCXRFXRMKTZQS-ZNZIZOMTSA-N
MW504.61 g/mol
LogP2.66
Rot. Bonds8

About (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-ethyl-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide

(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-ethyl-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide (PubChem CID 25132524) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-ethyl-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-ethyl-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
PubChem CID25132524
Molecular FormulaC29H33FN4O3
Molecular Weight504.61 g/mol
Exact Mass504.25
IUPAC Name(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-ethyl-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
SMILESCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@H](N)Cc1ccc(F)cc1
InChIInChI=1S/C29H33FN4O3/c1-3-25-29(37)34(15-14-33(25)28(36)24(31)17-19-9-12-23(30)13-10-19)26(27(35)32-2)18-20-8-11-21-6-4-5-7-22(21)16-20/h4-13,16,24-26H,3,14-15,17-18,31H2,1-2H3,(H,32,35)/t24-,25+,26+/m1/s1
InChIKeyYBCXRFXRMKTZQS-ZNZIZOMTSA-N
XLogP2.66
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-ethyl-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-ethyl-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
The IUPAC name of (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-ethyl-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide (CID 25132524) is (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-ethyl-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-ethyl-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-ethyl-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide is CC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@H](N)Cc1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-ethyl-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
The InChIKey is YBCXRFXRMKTZQS-ZNZIZOMTSA-N. The full InChI is InChI=1S/C29H33FN4O3/c1-3-25-29(37)34(15-14-33(25)28(36)24(31)17-19-9-12-23(30)13-10-19)26(27(35)32-2)18-20-8-11-21-6-4-5-7-22(21)16-20/h4-13,16,24-26H,3,14-15,17-18,31H2,1-2H3,(H,32,35)/t24-,25+,26+/m1/s1.
What are the key properties of (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-ethyl-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-ethyl-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide has a molecular weight of 504.61 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-ethyl-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 25132524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).