4-butoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide

C38H54N4O5 — CID 44577891

IUPAC4-butoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIInChI=1S/C38H54N4O5/c1-2-3-23-47-33-13-11-32(12-14-33)35(43)41-38(19-7-8-20-38)37(45)40-34(26-29-9-5-4-6-10-29)36(44)39-27-30-15-21-42(22-16-30)28-31-17-24-46-25-18-31/h4-6,9-14,30-31,34H,2-3,7-8,15-28H2,1H3,(H,39,44)(H,40,45)(H,41,43)/t34-/m1/s1
InChIKeyRFNKVYLPSYNSEM-UUWRZZSWSA-N
MW646.87 g/mol
LogP4.89
Rot. Bonds15

About 4-butoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide

4-butoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide (PubChem CID 44577891) has the molecular formula C38H54N4O5 and a molecular weight of 646.87 g/mol. Its IUPAC name is 4-butoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide
PubChem CID44577891
Molecular FormulaC38H54N4O5
Molecular Weight646.87 g/mol
Exact Mass646.41
IUPAC Name4-butoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIInChI=1S/C38H54N4O5/c1-2-3-23-47-33-13-11-32(12-14-33)35(43)41-38(19-7-8-20-38)37(45)40-34(26-29-9-5-4-6-10-29)36(44)39-27-30-15-21-42(22-16-30)28-31-17-24-46-25-18-31/h4-6,9-14,30-31,34H,2-3,7-8,15-28H2,1H3,(H,39,44)(H,40,45)(H,41,43)/t34-/m1/s1
InChIKeyRFNKVYLPSYNSEM-UUWRZZSWSA-N
XLogP4.89
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.87
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-butoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide?
The IUPAC name of 4-butoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide (CID 44577891) is 4-butoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide?
The canonical SMILES for 4-butoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide is CCCCOc1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1.
What is the InChIKey of 4-butoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide?
The InChIKey is RFNKVYLPSYNSEM-UUWRZZSWSA-N. The full InChI is InChI=1S/C38H54N4O5/c1-2-3-23-47-33-13-11-32(12-14-33)35(43)41-38(19-7-8-20-38)37(45)40-34(26-29-9-5-4-6-10-29)36(44)39-27-30-15-21-42(22-16-30)28-31-17-24-46-25-18-31/h4-6,9-14,30-31,34H,2-3,7-8,15-28H2,1H3,(H,39,44)(H,40,45)(H,41,43)/t34-/m1/s1.
What are the key properties of 4-butoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide?
4-butoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide has a molecular weight of 646.87 g/mol, XLogP of 4.89, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide is sourced from PubChem (CID 44577891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).