(3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid

C27H32N4O4 — CID 68665283

IUPAC(3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
SMILESC[C@H](n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1)C(C)(C)O
InChIInChI=1S/C27H32N4O4/c1-19(27(2,3)35)31-18-28-23(24(31)21-12-8-5-9-13-21)25(32)30-15-14-29(26(33)34)17-22(30)16-20-10-6-4-7-11-20/h4-13,18-19,22,35H,14-17H2,1-3H3,(H,33,34)/t19-,22+/m0/s1
InChIKeyVNOPHSMTJPZQEQ-SIKLNZKXSA-N
MW476.58 g/mol
LogP3.93
Rot. Bonds6

About (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid

(3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (PubChem CID 68665283) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
PubChem CID68665283
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name(3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
SMILESC[C@H](n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1)C(C)(C)O
InChIInChI=1S/C27H32N4O4/c1-19(27(2,3)35)31-18-28-23(24(31)21-12-8-5-9-13-21)25(32)30-15-14-29(26(33)34)17-22(30)16-20-10-6-4-7-11-20/h4-13,18-19,22,35H,14-17H2,1-3H3,(H,33,34)/t19-,22+/m0/s1
InChIKeyVNOPHSMTJPZQEQ-SIKLNZKXSA-N
XLogP3.93
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (CID 68665283) is (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is C[C@H](n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1)C(C)(C)O.
What is the InChIKey of (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The InChIKey is VNOPHSMTJPZQEQ-SIKLNZKXSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-19(27(2,3)35)31-18-28-23(24(31)21-12-8-5-9-13-21)25(32)30-15-14-29(26(33)34)17-22(30)16-20-10-6-4-7-11-20/h4-13,18-19,22,35H,14-17H2,1-3H3,(H,33,34)/t19-,22+/m0/s1.
What are the key properties of (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
(3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 476.58 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68665283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).