[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cycloheptyl]-(furan-2-ylmethyl)carbamic acid

C34H39N5O4 — CID 68988955

IUPAC[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cycloheptyl]-(furan-2-ylmethyl)carbamic acid
SMILESO=C(c1ncn([C@H]2CCCCC[C@@H]2N(Cc2ccco2)C(=O)O)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C34H39N5O4/c40-33(37-19-18-35-22-27(37)21-25-11-4-1-5-12-25)31-32(26-13-6-2-7-14-26)39(24-36-31)30-17-9-3-8-16-29(30)38(34(41)42)23-28-15-10-20-43-28/h1-2,4-7,10-15,20,24,27,29-30,35H,3,8-9,16-19,21-23H2,(H,41,42)/t27-,29+,30+/m1/s1
InChIKeyPVCFIRRGXMOTBH-GGCFSWKVSA-N
MW581.72 g/mol
LogP5.85
Rot. Bonds8

About [(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cycloheptyl]-(furan-2-ylmethyl)carbamic acid

[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cycloheptyl]-(furan-2-ylmethyl)carbamic acid (PubChem CID 68988955) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is [(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cycloheptyl]-(furan-2-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cycloheptyl]-(furan-2-ylmethyl)carbamic acid
PubChem CID68988955
Molecular FormulaC34H39N5O4
Molecular Weight581.72 g/mol
Exact Mass581.30
IUPAC Name[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cycloheptyl]-(furan-2-ylmethyl)carbamic acid
SMILESO=C(c1ncn([C@H]2CCCCC[C@@H]2N(Cc2ccco2)C(=O)O)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C34H39N5O4/c40-33(37-19-18-35-22-27(37)21-25-11-4-1-5-12-25)31-32(26-13-6-2-7-14-26)39(24-36-31)30-17-9-3-8-16-29(30)38(34(41)42)23-28-15-10-20-43-28/h1-2,4-7,10-15,20,24,27,29-30,35H,3,8-9,16-19,21-23H2,(H,41,42)/t27-,29+,30+/m1/s1
InChIKeyPVCFIRRGXMOTBH-GGCFSWKVSA-N
XLogP5.85
TPSA103.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cycloheptyl]-(furan-2-ylmethyl)carbamic acid?
The IUPAC name of [(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cycloheptyl]-(furan-2-ylmethyl)carbamic acid (CID 68988955) is [(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cycloheptyl]-(furan-2-ylmethyl)carbamic acid.
What is the SMILES notation for [(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cycloheptyl]-(furan-2-ylmethyl)carbamic acid?
The canonical SMILES for [(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cycloheptyl]-(furan-2-ylmethyl)carbamic acid is O=C(c1ncn([C@H]2CCCCC[C@@H]2N(Cc2ccco2)C(=O)O)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccccc1.
What is the InChIKey of [(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cycloheptyl]-(furan-2-ylmethyl)carbamic acid?
The InChIKey is PVCFIRRGXMOTBH-GGCFSWKVSA-N. The full InChI is InChI=1S/C34H39N5O4/c40-33(37-19-18-35-22-27(37)21-25-11-4-1-5-12-25)31-32(26-13-6-2-7-14-26)39(24-36-31)30-17-9-3-8-16-29(30)38(34(41)42)23-28-15-10-20-43-28/h1-2,4-7,10-15,20,24,27,29-30,35H,3,8-9,16-19,21-23H2,(H,41,42)/t27-,29+,30+/m1/s1.
What are the key properties of [(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cycloheptyl]-(furan-2-ylmethyl)carbamic acid?
[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cycloheptyl]-(furan-2-ylmethyl)carbamic acid has a molecular weight of 581.72 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cycloheptyl]-(furan-2-ylmethyl)carbamic acid is sourced from PubChem (CID 68988955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).