(3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid

C35H35N5O7 — CID 68989587

IUPAC(3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
SMILESO=C(O[C@@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H35N5O7/c41-33(38-20-19-37(35(43)44)22-28(38)21-24-9-3-1-4-10-24)31-32(25-11-5-2-6-12-25)39(23-36-31)29-13-7-8-14-30(29)47-34(42)26-15-17-27(18-16-26)40(45)46/h1-6,9-12,15-18,23,28-30H,7-8,13-14,19-22H2,(H,43,44)/t28-,29+,30-/m1/s1
InChIKeyIEVJLIUNEKGJND-DYIKCSJPSA-N
MW637.69 g/mol
LogP5.85
Rot. Bonds8

About (3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid

(3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (PubChem CID 68989587) has the molecular formula C35H35N5O7 and a molecular weight of 637.69 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
PubChem CID68989587
Molecular FormulaC35H35N5O7
Molecular Weight637.69 g/mol
Exact Mass637.25
IUPAC Name(3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
SMILESO=C(O[C@@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H35N5O7/c41-33(38-20-19-37(35(43)44)22-28(38)21-24-9-3-1-4-10-24)31-32(25-11-5-2-6-12-25)39(23-36-31)29-13-7-8-14-30(29)47-34(42)26-15-17-27(18-16-26)40(45)46/h1-6,9-12,15-18,23,28-30H,7-8,13-14,19-22H2,(H,43,44)/t28-,29+,30-/m1/s1
InChIKeyIEVJLIUNEKGJND-DYIKCSJPSA-N
XLogP5.85
TPSA148.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.69
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (CID 68989587) is (3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is O=C(O[C@@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The InChIKey is IEVJLIUNEKGJND-DYIKCSJPSA-N. The full InChI is InChI=1S/C35H35N5O7/c41-33(38-20-19-37(35(43)44)22-28(38)21-24-9-3-1-4-10-24)31-32(25-11-5-2-6-12-25)39(23-36-31)29-13-7-8-14-30(29)47-34(42)26-15-17-27(18-16-26)40(45)46/h1-6,9-12,15-18,23,28-30H,7-8,13-14,19-22H2,(H,43,44)/t28-,29+,30-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
(3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 637.69 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68989587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).