(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-methyl-1-[(3R,4S)-3-(trifluoromethyl)oxan-4-yl]piperidine-4-carbonyl]amino]propanoic acid

C31H35F3N4O6 — CID 170588575

IUPAC(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-methyl-1-[(3R,4S)-3-(trifluoromethyl)oxan-4-yl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)C4(C)CCN([C@H]5CCOC[C@@H]5C(F)(F)F)CC4)C(=O)O)cccc23)c1=O
InChIInChI=1S/C31H35F3N4O6/c1-30(11-14-37(15-12-30)25-10-16-44-18-22(25)31(32,33)34)28(42)35-23(27(40)41)17-19-5-3-7-21-20(19)6-4-8-24(21)38-26(39)9-13-36(2)29(38)43/h3-9,13,22-23,25H,10-12,14-18H2,1-2H3,(H,35,42)(H,40,41)/t22-,23-,25-/m0/s1
InChIKeyOECJHCHHNPAHKP-LSQMVHIFSA-N
MW616.64 g/mol
LogP2.87
Rot. Bonds7

About (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-methyl-1-[(3R,4S)-3-(trifluoromethyl)oxan-4-yl]piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-methyl-1-[(3R,4S)-3-(trifluoromethyl)oxan-4-yl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 170588575) has the molecular formula C31H35F3N4O6 and a molecular weight of 616.64 g/mol. Its IUPAC name is (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-methyl-1-[(3R,4S)-3-(trifluoromethyl)oxan-4-yl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-methyl-1-[(3R,4S)-3-(trifluoromethyl)oxan-4-yl]piperidine-4-carbonyl]amino]propanoic acid
PubChem CID170588575
Molecular FormulaC31H35F3N4O6
Molecular Weight616.64 g/mol
Exact Mass616.25
IUPAC Name(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-methyl-1-[(3R,4S)-3-(trifluoromethyl)oxan-4-yl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)C4(C)CCN([C@H]5CCOC[C@@H]5C(F)(F)F)CC4)C(=O)O)cccc23)c1=O
InChIInChI=1S/C31H35F3N4O6/c1-30(11-14-37(15-12-30)25-10-16-44-18-22(25)31(32,33)34)28(42)35-23(27(40)41)17-19-5-3-7-21-20(19)6-4-8-24(21)38-26(39)9-13-36(2)29(38)43/h3-9,13,22-23,25H,10-12,14-18H2,1-2H3,(H,35,42)(H,40,41)/t22-,23-,25-/m0/s1
InChIKeyOECJHCHHNPAHKP-LSQMVHIFSA-N
XLogP2.87
TPSA122.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.64
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-methyl-1-[(3R,4S)-3-(trifluoromethyl)oxan-4-yl]piperidine-4-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-methyl-1-[(3R,4S)-3-(trifluoromethyl)oxan-4-yl]piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-methyl-1-[(3R,4S)-3-(trifluoromethyl)oxan-4-yl]piperidine-4-carbonyl]amino]propanoic acid (CID 170588575) is (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-methyl-1-[(3R,4S)-3-(trifluoromethyl)oxan-4-yl]piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-methyl-1-[(3R,4S)-3-(trifluoromethyl)oxan-4-yl]piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-methyl-1-[(3R,4S)-3-(trifluoromethyl)oxan-4-yl]piperidine-4-carbonyl]amino]propanoic acid is Cn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)C4(C)CCN([C@H]5CCOC[C@@H]5C(F)(F)F)CC4)C(=O)O)cccc23)c1=O.
What is the InChIKey of (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-methyl-1-[(3R,4S)-3-(trifluoromethyl)oxan-4-yl]piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is OECJHCHHNPAHKP-LSQMVHIFSA-N. The full InChI is InChI=1S/C31H35F3N4O6/c1-30(11-14-37(15-12-30)25-10-16-44-18-22(25)31(32,33)34)28(42)35-23(27(40)41)17-19-5-3-7-21-20(19)6-4-8-24(21)38-26(39)9-13-36(2)29(38)43/h3-9,13,22-23,25H,10-12,14-18H2,1-2H3,(H,35,42)(H,40,41)/t22-,23-,25-/m0/s1.
What are the key properties of (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-methyl-1-[(3R,4S)-3-(trifluoromethyl)oxan-4-yl]piperidine-4-carbonyl]amino]propanoic acid?
(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-methyl-1-[(3R,4S)-3-(trifluoromethyl)oxan-4-yl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 616.64 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-methyl-1-[(3R,4S)-3-(trifluoromethyl)oxan-4-yl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 170588575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).