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

C36H37N5O7 — CID 68987371

IUPAC(3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycycloheptyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
SMILESO=C(O[C@@H]1CCCCC[C@@H]1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C36H37N5O7/c42-34(39-21-20-38(36(44)45)23-29(39)22-25-10-4-1-5-11-25)32-33(26-12-6-2-7-13-26)40(24-37-32)30-14-8-3-9-15-31(30)48-35(43)27-16-18-28(19-17-27)41(46)47/h1-2,4-7,10-13,16-19,24,29-31H,3,8-9,14-15,20-23H2,(H,44,45)/t29-,30+,31-/m1/s1
InChIKeyNZMGGCCKEPGCOO-MJSOWUPRSA-N
MW651.72 g/mol
LogP6.24
Rot. Bonds8

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

(3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycycloheptyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (PubChem CID 68987371) has the molecular formula C36H37N5O7 and a molecular weight of 651.72 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycycloheptyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycycloheptyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
PubChem CID68987371
Molecular FormulaC36H37N5O7
Molecular Weight651.72 g/mol
Exact Mass651.27
IUPAC Name(3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycycloheptyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
SMILESO=C(O[C@@H]1CCCCC[C@@H]1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C36H37N5O7/c42-34(39-21-20-38(36(44)45)23-29(39)22-25-10-4-1-5-11-25)32-33(26-12-6-2-7-13-26)40(24-37-32)30-14-8-3-9-15-31(30)48-35(43)27-16-18-28(19-17-27)41(46)47/h1-2,4-7,10-13,16-19,24,29-31H,3,8-9,14-15,20-23H2,(H,44,45)/t29-,30+,31-/m1/s1
InChIKeyNZMGGCCKEPGCOO-MJSOWUPRSA-N
XLogP6.24
TPSA148.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.72
LogP ≤ 56.24
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)oxycycloheptyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycycloheptyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (CID 68987371) is (3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycycloheptyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycycloheptyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycycloheptyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is O=C(O[C@@H]1CCCCC[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)oxycycloheptyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The InChIKey is NZMGGCCKEPGCOO-MJSOWUPRSA-N. The full InChI is InChI=1S/C36H37N5O7/c42-34(39-21-20-38(36(44)45)23-29(39)22-25-10-4-1-5-11-25)32-33(26-12-6-2-7-13-26)40(24-37-32)30-14-8-3-9-15-31(30)48-35(43)27-16-18-28(19-17-27)41(46)47/h1-2,4-7,10-13,16-19,24,29-31H,3,8-9,14-15,20-23H2,(H,44,45)/t29-,30+,31-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycycloheptyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
(3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycycloheptyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 651.72 g/mol, XLogP of 6.24, 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)oxycycloheptyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68987371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).