N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propan-2-yl]acetamide

C27H33FN4O4 — CID 70327943

IUPACN-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(OC[C@@H]2CCC(=O)N2)c1)C[C@@H]1NCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C27H33FN4O4/c1-18(33)30-23(15-25-27(35)32(10-9-29-25)16-19-5-3-2-4-6-19)12-20-11-21(28)14-24(13-20)36-17-22-7-8-26(34)31-22/h2-6,11,13-14,22-23,25,29H,7-10,12,15-17H2,1H3,(H,30,33)(H,31,34)/t22-,23-,25-/m0/s1
InChIKeyGOVLEXMIHNZBBQ-LSQMVHIFSA-N
MW496.58 g/mol
LogP1.92
Rot. Bonds10

About N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propan-2-yl]acetamide

N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propan-2-yl]acetamide (PubChem CID 70327943) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propan-2-yl]acetamide
PubChem CID70327943
Molecular FormulaC27H33FN4O4
Molecular Weight496.58 g/mol
Exact Mass496.25
IUPAC NameN-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(OC[C@@H]2CCC(=O)N2)c1)C[C@@H]1NCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C27H33FN4O4/c1-18(33)30-23(15-25-27(35)32(10-9-29-25)16-19-5-3-2-4-6-19)12-20-11-21(28)14-24(13-20)36-17-22-7-8-26(34)31-22/h2-6,11,13-14,22-23,25,29H,7-10,12,15-17H2,1H3,(H,30,33)(H,31,34)/t22-,23-,25-/m0/s1
InChIKeyGOVLEXMIHNZBBQ-LSQMVHIFSA-N
XLogP1.92
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propan-2-yl]acetamide (CID 70327943) is N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(OC[C@@H]2CCC(=O)N2)c1)C[C@@H]1NCCN(Cc2ccccc2)C1=O.
What is the InChIKey of N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propan-2-yl]acetamide?
The InChIKey is GOVLEXMIHNZBBQ-LSQMVHIFSA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-18(33)30-23(15-25-27(35)32(10-9-29-25)16-19-5-3-2-4-6-19)12-20-11-21(28)14-24(13-20)36-17-22-7-8-26(34)31-22/h2-6,11,13-14,22-23,25,29H,7-10,12,15-17H2,1H3,(H,30,33)(H,31,34)/t22-,23-,25-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propan-2-yl]acetamide?
N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propan-2-yl]acetamide has a molecular weight of 496.58 g/mol, XLogP of 1.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 70327943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).