[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid

C37H46N6O4 — CID 66786180

IUPAC[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(N4CCN(c5ccccc5)CC4)cc3)NC(=O)O)C2)nc2ccccc21
InChIInChI=1S/C37H46N6O4/c1-47-24-8-19-43-34-13-6-5-12-33(34)39-36(43)29-9-7-18-42(27-29)35(44)26-30(38-37(45)46)25-28-14-16-32(17-15-28)41-22-20-40(21-23-41)31-10-3-2-4-11-31/h2-6,10-17,29-30,38H,7-9,18-27H2,1H3,(H,45,46)/t29-,30-/m1/s1
InChIKeySFSCEQMEKBLKHO-LOYHVIPDSA-N
MW638.81 g/mol
LogP5.37
Rot. Bonds12

About [(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid

[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid (PubChem CID 66786180) has the molecular formula C37H46N6O4 and a molecular weight of 638.81 g/mol. Its IUPAC name is [(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid
PubChem CID66786180
Molecular FormulaC37H46N6O4
Molecular Weight638.81 g/mol
Exact Mass638.36
IUPAC Name[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(N4CCN(c5ccccc5)CC4)cc3)NC(=O)O)C2)nc2ccccc21
InChIInChI=1S/C37H46N6O4/c1-47-24-8-19-43-34-13-6-5-12-33(34)39-36(43)29-9-7-18-42(27-29)35(44)26-30(38-37(45)46)25-28-14-16-32(17-15-28)41-22-20-40(21-23-41)31-10-3-2-4-11-31/h2-6,10-17,29-30,38H,7-9,18-27H2,1H3,(H,45,46)/t29-,30-/m1/s1
InChIKeySFSCEQMEKBLKHO-LOYHVIPDSA-N
XLogP5.37
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid?
The IUPAC name of [(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid (CID 66786180) is [(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(N4CCN(c5ccccc5)CC4)cc3)NC(=O)O)C2)nc2ccccc21.
What is the InChIKey of [(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid?
The InChIKey is SFSCEQMEKBLKHO-LOYHVIPDSA-N. The full InChI is InChI=1S/C37H46N6O4/c1-47-24-8-19-43-34-13-6-5-12-33(34)39-36(43)29-9-7-18-42(27-29)35(44)26-30(38-37(45)46)25-28-14-16-32(17-15-28)41-22-20-40(21-23-41)31-10-3-2-4-11-31/h2-6,10-17,29-30,38H,7-9,18-27H2,1H3,(H,45,46)/t29-,30-/m1/s1.
What are the key properties of [(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid?
[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid has a molecular weight of 638.81 g/mol, XLogP of 5.37, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid is sourced from PubChem (CID 66786180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).