2-[3-[[1-[(2S)-2-[(3S)-4-acetyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidin-4-yl]methoxy]phenyl]acetic acid

C30H45N3O6 — CID 138685988

IUPAC2-[3-[[1-[(2S)-2-[(3S)-4-acetyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidin-4-yl]methoxy]phenyl]acetic acid
SMILESCC(=O)N1CCN([C@@H](CC(C)C)C(=O)N2CCC(COc3cccc(CC(=O)O)c3)CC2)C(=O)[C@@H]1CC(C)C
InChIInChI=1S/C30H45N3O6/c1-20(2)15-26(33-14-13-32(22(5)34)27(30(33)38)16-21(3)4)29(37)31-11-9-23(10-12-31)19-39-25-8-6-7-24(17-25)18-28(35)36/h6-8,17,20-21,23,26-27H,9-16,18-19H2,1-5H3,(H,35,36)/t26-,27-/m0/s1
InChIKeyVULVXGPNMCHNLS-SVBPBHIXSA-N
MW543.71 g/mol
LogP3.45
Rot. Bonds11

About 2-[3-[[1-[(2S)-2-[(3S)-4-acetyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidin-4-yl]methoxy]phenyl]acetic acid

2-[3-[[1-[(2S)-2-[(3S)-4-acetyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidin-4-yl]methoxy]phenyl]acetic acid (PubChem CID 138685988) has the molecular formula C30H45N3O6 and a molecular weight of 543.71 g/mol. Its IUPAC name is 2-[3-[[1-[(2S)-2-[(3S)-4-acetyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidin-4-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-[(2S)-2-[(3S)-4-acetyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidin-4-yl]methoxy]phenyl]acetic acid
PubChem CID138685988
Molecular FormulaC30H45N3O6
Molecular Weight543.71 g/mol
Exact Mass543.33
IUPAC Name2-[3-[[1-[(2S)-2-[(3S)-4-acetyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidin-4-yl]methoxy]phenyl]acetic acid
SMILESCC(=O)N1CCN([C@@H](CC(C)C)C(=O)N2CCC(COc3cccc(CC(=O)O)c3)CC2)C(=O)[C@@H]1CC(C)C
InChIInChI=1S/C30H45N3O6/c1-20(2)15-26(33-14-13-32(22(5)34)27(30(33)38)16-21(3)4)29(37)31-11-9-23(10-12-31)19-39-25-8-6-7-24(17-25)18-28(35)36/h6-8,17,20-21,23,26-27H,9-16,18-19H2,1-5H3,(H,35,36)/t26-,27-/m0/s1
InChIKeyVULVXGPNMCHNLS-SVBPBHIXSA-N
XLogP3.45
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[(2S)-2-[(3S)-4-acetyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidin-4-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[[1-[(2S)-2-[(3S)-4-acetyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidin-4-yl]methoxy]phenyl]acetic acid (CID 138685988) is 2-[3-[[1-[(2S)-2-[(3S)-4-acetyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidin-4-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[1-[(2S)-2-[(3S)-4-acetyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidin-4-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[1-[(2S)-2-[(3S)-4-acetyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidin-4-yl]methoxy]phenyl]acetic acid is CC(=O)N1CCN([C@@H](CC(C)C)C(=O)N2CCC(COc3cccc(CC(=O)O)c3)CC2)C(=O)[C@@H]1CC(C)C.
What is the InChIKey of 2-[3-[[1-[(2S)-2-[(3S)-4-acetyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidin-4-yl]methoxy]phenyl]acetic acid?
The InChIKey is VULVXGPNMCHNLS-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H45N3O6/c1-20(2)15-26(33-14-13-32(22(5)34)27(30(33)38)16-21(3)4)29(37)31-11-9-23(10-12-31)19-39-25-8-6-7-24(17-25)18-28(35)36/h6-8,17,20-21,23,26-27H,9-16,18-19H2,1-5H3,(H,35,36)/t26-,27-/m0/s1.
What are the key properties of 2-[3-[[1-[(2S)-2-[(3S)-4-acetyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidin-4-yl]methoxy]phenyl]acetic acid?
2-[3-[[1-[(2S)-2-[(3S)-4-acetyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidin-4-yl]methoxy]phenyl]acetic acid has a molecular weight of 543.71 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[(2S)-2-[(3S)-4-acetyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidin-4-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 138685988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).