tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate

C36H46N4O4 — CID 66791529

IUPACtert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cccn4C(=O)OC(C)(C)C)cc3)C2)nc2ccccc21
InChIInChI=1S/C36H46N4O4/c1-26(23-27-15-17-28(18-16-27)31-14-9-20-40(31)35(42)44-36(2,3)4)24-33(41)38-19-8-11-29(25-38)34-37-30-12-6-7-13-32(30)39(34)21-10-22-43-5/h6-7,9,12-18,20,26,29H,8,10-11,19,21-25H2,1-5H3/t26-,29-/m1/s1
InChIKeyFUMZYYCCHMBWLK-GGXMVOPNSA-N
MW598.79 g/mol
LogP7.30
Rot. Bonds10

About tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate

tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate (PubChem CID 66791529) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate
PubChem CID66791529
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Nametert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cccn4C(=O)OC(C)(C)C)cc3)C2)nc2ccccc21
InChIInChI=1S/C36H46N4O4/c1-26(23-27-15-17-28(18-16-27)31-14-9-20-40(31)35(42)44-36(2,3)4)24-33(41)38-19-8-11-29(25-38)34-37-30-12-6-7-13-32(30)39(34)21-10-22-43-5/h6-7,9,12-18,20,26,29H,8,10-11,19,21-25H2,1-5H3/t26-,29-/m1/s1
InChIKeyFUMZYYCCHMBWLK-GGXMVOPNSA-N
XLogP7.30
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate (CID 66791529) is tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cccn4C(=O)OC(C)(C)C)cc3)C2)nc2ccccc21.
What is the InChIKey of tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate?
The InChIKey is FUMZYYCCHMBWLK-GGXMVOPNSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-26(23-27-15-17-28(18-16-27)31-14-9-20-40(31)35(42)44-36(2,3)4)24-33(41)38-19-8-11-29(25-38)34-37-30-12-6-7-13-32(30)39(34)21-10-22-43-5/h6-7,9,12-18,20,26,29H,8,10-11,19,21-25H2,1-5H3/t26-,29-/m1/s1.
What are the key properties of tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate?
tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate has a molecular weight of 598.79 g/mol, XLogP of 7.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate is sourced from PubChem (CID 66791529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).