(2S)-2-cyclohexyl-2-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]acetic acid

C29H29N3O4 — CID 90644393

IUPAC(2S)-2-cyclohexyl-2-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]acetic acid
SMILESCOc1ccccc1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1cccc2ccccc12
InChIInChI=1S/C29H29N3O4/c1-36-26-17-8-7-15-22(26)25-18-23(28(33)30-27(29(34)35)20-11-3-2-4-12-20)31-32(25)24-16-9-13-19-10-5-6-14-21(19)24/h5-10,13-18,20,27H,2-4,11-12H2,1H3,(H,30,33)(H,34,35)/t27-/m0/s1
InChIKeyBNTSABWXBHHPBZ-MHZLTWQESA-N
MW483.57 g/mol
LogP5.46
Rot. Bonds7

About (2S)-2-cyclohexyl-2-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]acetic acid

(2S)-2-cyclohexyl-2-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]acetic acid (PubChem CID 90644393) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]acetic acid
PubChem CID90644393
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name(2S)-2-cyclohexyl-2-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]acetic acid
SMILESCOc1ccccc1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1cccc2ccccc12
InChIInChI=1S/C29H29N3O4/c1-36-26-17-8-7-15-22(26)25-18-23(28(33)30-27(29(34)35)20-11-3-2-4-12-20)31-32(25)24-16-9-13-19-10-5-6-14-21(19)24/h5-10,13-18,20,27H,2-4,11-12H2,1H3,(H,30,33)(H,34,35)/t27-/m0/s1
InChIKeyBNTSABWXBHHPBZ-MHZLTWQESA-N
XLogP5.46
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]acetic acid (CID 90644393) is (2S)-2-cyclohexyl-2-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]acetic acid is COc1ccccc1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1cccc2ccccc12.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]acetic acid?
The InChIKey is BNTSABWXBHHPBZ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29N3O4/c1-36-26-17-8-7-15-22(26)25-18-23(28(33)30-27(29(34)35)20-11-3-2-4-12-20)31-32(25)24-16-9-13-19-10-5-6-14-21(19)24/h5-10,13-18,20,27H,2-4,11-12H2,1H3,(H,30,33)(H,34,35)/t27-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]acetic acid has a molecular weight of 483.57 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 90644393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).