benzyl (3S)-3-[[2-(4-benzyl-3-oxopiperazin-1-yl)acetyl]amino]-4-oxo-5-[2-(trifluoromethyl)pyrimidin-4-yl]oxypentanoate

C30H30F3N5O6 — CID 162464524

IUPACbenzyl (3S)-3-[[2-(4-benzyl-3-oxopiperazin-1-yl)acetyl]amino]-4-oxo-5-[2-(trifluoromethyl)pyrimidin-4-yl]oxypentanoate
SMILESO=C(CN1CCN(Cc2ccccc2)C(=O)C1)N[C@@H](CC(=O)OCc1ccccc1)C(=O)COc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C30H30F3N5O6/c31-30(32,33)29-34-12-11-26(36-29)43-20-24(39)23(15-28(42)44-19-22-9-5-2-6-10-22)35-25(40)17-37-13-14-38(27(41)18-37)16-21-7-3-1-4-8-21/h1-12,23H,13-20H2,(H,35,40)/t23-/m0/s1
InChIKeyADCVTNXNXYTEBG-QHCPKHFHSA-N
MW613.59 g/mol
LogP2.41
Rot. Bonds13

About benzyl (3S)-3-[[2-(4-benzyl-3-oxopiperazin-1-yl)acetyl]amino]-4-oxo-5-[2-(trifluoromethyl)pyrimidin-4-yl]oxypentanoate

benzyl (3S)-3-[[2-(4-benzyl-3-oxopiperazin-1-yl)acetyl]amino]-4-oxo-5-[2-(trifluoromethyl)pyrimidin-4-yl]oxypentanoate (PubChem CID 162464524) has the molecular formula C30H30F3N5O6 and a molecular weight of 613.59 g/mol. Its IUPAC name is benzyl (3S)-3-[[2-(4-benzyl-3-oxopiperazin-1-yl)acetyl]amino]-4-oxo-5-[2-(trifluoromethyl)pyrimidin-4-yl]oxypentanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-[[2-(4-benzyl-3-oxopiperazin-1-yl)acetyl]amino]-4-oxo-5-[2-(trifluoromethyl)pyrimidin-4-yl]oxypentanoate
PubChem CID162464524
Molecular FormulaC30H30F3N5O6
Molecular Weight613.59 g/mol
Exact Mass613.21
IUPAC Namebenzyl (3S)-3-[[2-(4-benzyl-3-oxopiperazin-1-yl)acetyl]amino]-4-oxo-5-[2-(trifluoromethyl)pyrimidin-4-yl]oxypentanoate
SMILESO=C(CN1CCN(Cc2ccccc2)C(=O)C1)N[C@@H](CC(=O)OCc1ccccc1)C(=O)COc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C30H30F3N5O6/c31-30(32,33)29-34-12-11-26(36-29)43-20-24(39)23(15-28(42)44-19-22-9-5-2-6-10-22)35-25(40)17-37-13-14-38(27(41)18-37)16-21-7-3-1-4-8-21/h1-12,23H,13-20H2,(H,35,40)/t23-/m0/s1
InChIKeyADCVTNXNXYTEBG-QHCPKHFHSA-N
XLogP2.41
TPSA131.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.59
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 166722121
tert-butyl (3S)-3-[[2-[2-methyl-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoate
CID 10604851
2-[4-[(3-chlorophenyl)methyl]-3-oxopiperazin-1-yl]acetic acid
CID 119163573
3-[[2-[(3R)-4-benzyl-3-methyl-2-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 166722169
1-benzyl-4-(pyridin-2-ylmethyl)piperazin-2-one
CID 154580851
benzyl (2R)-2,4-dibenzyl-3-oxopiperazine-1-carboxylate
CID 101170964
4-oxo-5-(2-oxopyrrolidin-1-yl)oxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 15435123
benzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate
CID 26262954
(3S)-4-oxo-3-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480242
benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate
CID 137499436
(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperidine-2-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
CID 10439727
3-[[2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 166722111

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[2-(4-benzyl-3-oxopiperazin-1-yl)acetyl]amino]-4-oxo-5-[2-(trifluoromethyl)pyrimidin-4-yl]oxypentanoate?
The IUPAC name of benzyl (3S)-3-[[2-(4-benzyl-3-oxopiperazin-1-yl)acetyl]amino]-4-oxo-5-[2-(trifluoromethyl)pyrimidin-4-yl]oxypentanoate (CID 162464524) is benzyl (3S)-3-[[2-(4-benzyl-3-oxopiperazin-1-yl)acetyl]amino]-4-oxo-5-[2-(trifluoromethyl)pyrimidin-4-yl]oxypentanoate.
What is the SMILES notation for benzyl (3S)-3-[[2-(4-benzyl-3-oxopiperazin-1-yl)acetyl]amino]-4-oxo-5-[2-(trifluoromethyl)pyrimidin-4-yl]oxypentanoate?
The canonical SMILES for benzyl (3S)-3-[[2-(4-benzyl-3-oxopiperazin-1-yl)acetyl]amino]-4-oxo-5-[2-(trifluoromethyl)pyrimidin-4-yl]oxypentanoate is O=C(CN1CCN(Cc2ccccc2)C(=O)C1)N[C@@H](CC(=O)OCc1ccccc1)C(=O)COc1ccnc(C(F)(F)F)n1.
What is the InChIKey of benzyl (3S)-3-[[2-(4-benzyl-3-oxopiperazin-1-yl)acetyl]amino]-4-oxo-5-[2-(trifluoromethyl)pyrimidin-4-yl]oxypentanoate?
The InChIKey is ADCVTNXNXYTEBG-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H30F3N5O6/c31-30(32,33)29-34-12-11-26(36-29)43-20-24(39)23(15-28(42)44-19-22-9-5-2-6-10-22)35-25(40)17-37-13-14-38(27(41)18-37)16-21-7-3-1-4-8-21/h1-12,23H,13-20H2,(H,35,40)/t23-/m0/s1.
What are the key properties of benzyl (3S)-3-[[2-(4-benzyl-3-oxopiperazin-1-yl)acetyl]amino]-4-oxo-5-[2-(trifluoromethyl)pyrimidin-4-yl]oxypentanoate?
benzyl (3S)-3-[[2-(4-benzyl-3-oxopiperazin-1-yl)acetyl]amino]-4-oxo-5-[2-(trifluoromethyl)pyrimidin-4-yl]oxypentanoate has a molecular weight of 613.59 g/mol, XLogP of 2.41, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[[2-(4-benzyl-3-oxopiperazin-1-yl)acetyl]amino]-4-oxo-5-[2-(trifluoromethyl)pyrimidin-4-yl]oxypentanoate is sourced from PubChem (CID 162464524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).