(2S)-2-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid

C30H33N3O8 — CID 146449469

IUPAC(2S)-2-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid
SMILESCOc1nc2ccccc2cc1C(=O)C[C@@]1(C(=O)O)CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C30H33N3O8/c1-29(2,3)41-27(37)32-14-15-33(28(38)40-18-20-10-6-5-7-11-20)30(19-32,26(35)36)17-24(34)22-16-21-12-8-9-13-23(21)31-25(22)39-4/h5-13,16H,14-15,17-19H2,1-4H3,(H,35,36)/t30-/m0/s1
InChIKeyVUNHKVRHNAVIKQ-PMERELPUSA-N
MW563.61 g/mol
LogP4.53
Rot. Bonds7

About (2S)-2-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid

(2S)-2-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid (PubChem CID 146449469) has the molecular formula C30H33N3O8 and a molecular weight of 563.61 g/mol. Its IUPAC name is (2S)-2-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid
PubChem CID146449469
Molecular FormulaC30H33N3O8
Molecular Weight563.61 g/mol
Exact Mass563.23
IUPAC Name(2S)-2-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid
SMILESCOc1nc2ccccc2cc1C(=O)C[C@@]1(C(=O)O)CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C30H33N3O8/c1-29(2,3)41-27(37)32-14-15-33(28(38)40-18-20-10-6-5-7-11-20)30(19-32,26(35)36)17-24(34)22-16-21-12-8-9-13-23(21)31-25(22)39-4/h5-13,16H,14-15,17-19H2,1-4H3,(H,35,36)/t30-/m0/s1
InChIKeyVUNHKVRHNAVIKQ-PMERELPUSA-N
XLogP4.53
TPSA135.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.61
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
The IUPAC name of (2S)-2-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid (CID 146449469) is (2S)-2-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
The canonical SMILES for (2S)-2-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid is COc1nc2ccccc2cc1C(=O)C[C@@]1(C(=O)O)CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
The InChIKey is VUNHKVRHNAVIKQ-PMERELPUSA-N. The full InChI is InChI=1S/C30H33N3O8/c1-29(2,3)41-27(37)32-14-15-33(28(38)40-18-20-10-6-5-7-11-20)30(19-32,26(35)36)17-24(34)22-16-21-12-8-9-13-23(21)31-25(22)39-4/h5-13,16H,14-15,17-19H2,1-4H3,(H,35,36)/t30-/m0/s1.
What are the key properties of (2S)-2-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
(2S)-2-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid has a molecular weight of 563.61 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 146449469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).