(2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide

C35H35FN4O4 — CID 173187343

IUPAC(2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide
SMILESNC(=O)CC[C@H]1C(=O)N([C@H](Cc2ccc3ccccc3c2)C(=O)Nc2ccccc2)CCN1C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C35H35FN4O4/c36-28-15-11-24(12-16-28)13-19-33(42)39-20-21-40(35(44)30(39)17-18-32(37)41)31(34(43)38-29-8-2-1-3-9-29)23-25-10-14-26-6-4-5-7-27(26)22-25/h1-12,14-16,22,30-31H,13,17-21,23H2,(H2,37,41)(H,38,43)/t30-,31+/m0/s1
InChIKeyJCZOUGSJTBHCIW-IOWSJCHKSA-N
MW594.69 g/mol
LogP4.47
Rot. Bonds11

About (2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide

(2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide (PubChem CID 173187343) has the molecular formula C35H35FN4O4 and a molecular weight of 594.69 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide
PubChem CID173187343
Molecular FormulaC35H35FN4O4
Molecular Weight594.69 g/mol
Exact Mass594.26
IUPAC Name(2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide
SMILESNC(=O)CC[C@H]1C(=O)N([C@H](Cc2ccc3ccccc3c2)C(=O)Nc2ccccc2)CCN1C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C35H35FN4O4/c36-28-15-11-24(12-16-28)13-19-33(42)39-20-21-40(35(44)30(39)17-18-32(37)41)31(34(43)38-29-8-2-1-3-9-29)23-25-10-14-26-6-4-5-7-27(26)22-25/h1-12,14-16,22,30-31H,13,17-21,23H2,(H2,37,41)(H,38,43)/t30-,31+/m0/s1
InChIKeyJCZOUGSJTBHCIW-IOWSJCHKSA-N
XLogP4.47
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.69
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide?
The IUPAC name of (2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide (CID 173187343) is (2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide?
The canonical SMILES for (2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide is NC(=O)CC[C@H]1C(=O)N([C@H](Cc2ccc3ccccc3c2)C(=O)Nc2ccccc2)CCN1C(=O)CCc1ccc(F)cc1.
What is the InChIKey of (2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide?
The InChIKey is JCZOUGSJTBHCIW-IOWSJCHKSA-N. The full InChI is InChI=1S/C35H35FN4O4/c36-28-15-11-24(12-16-28)13-19-33(42)39-20-21-40(35(44)30(39)17-18-32(37)41)31(34(43)38-29-8-2-1-3-9-29)23-25-10-14-26-6-4-5-7-27(26)22-25/h1-12,14-16,22,30-31H,13,17-21,23H2,(H2,37,41)(H,38,43)/t30-,31+/m0/s1.
What are the key properties of (2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide?
(2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide has a molecular weight of 594.69 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide is sourced from PubChem (CID 173187343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).