(3S,5R)-5-N-[4-acetyl-3-(3-methoxypropoxy)phenyl]-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)piperidine-3,5-dicarboxamide

About (3S,5R)-5-N-[4-acetyl-3-(3-methoxypropoxy)phenyl]-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)piperidine-3,5-dicarboxamide

(3S,5R)-5-N-[4-acetyl-3-(3-methoxypropoxy)phenyl]-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)piperidine-3,5-dicarboxamide (PubChem CID 24876421) has the molecular formula C28H43N3O6 and a molecular weight of 517.67 g/mol. Its IUPAC name is (3S,5R)-5-N-[4-acetyl-3-(3-methoxypropoxy)phenyl]-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)piperidine-3,5-dicarboxamide.

Molecular Properties

Compound Name	(3S,5R)-5-N-[4-acetyl-3-(3-methoxypropoxy)phenyl]-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)piperidine-3,5-dicarboxamide
PubChem CID	24876421
Molecular Formula	C28H43N3O6
Molecular Weight	517.67 g/mol
Exact Mass	517.32
IUPAC Name	(3S,5R)-5-N-[4-acetyl-3-(3-methoxypropoxy)phenyl]-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)piperidine-3,5-dicarboxamide
SMILES	COCCCOc1cc(N(C(=O)[C@H]2CNC[C@@H](C(=O)NC(CO)CC(C)C)C2)C2CC2)ccc1C(C)=O
InChI	InChI=1S/C28H43N3O6/c1-18(2)12-22(17-32)30-27(34)20-13-21(16-29-15-20)28(35)31(23-6-7-23)24-8-9-25(19(3)33)26(14-24)37-11-5-10-36-4/h8-9,14,18,20-23,29,32H,5-7,10-13,15-17H2,1-4H3,(H,30,34)/t20-,21+,22?/m0/s1
InChIKey	JNIUDXFOGZQUHV-UGGDCYSXSA-N
XLogP	2.55
TPSA	117.20 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	14
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-N-[4-acetyl-3-(3-methoxypropoxy)phenyl]-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)piperidine-3,5-dicarboxamide?

The IUPAC name of (3S,5R)-5-N-[4-acetyl-3-(3-methoxypropoxy)phenyl]-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)piperidine-3,5-dicarboxamide (CID 24876421) is (3S,5R)-5-N-[4-acetyl-3-(3-methoxypropoxy)phenyl]-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)piperidine-3,5-dicarboxamide.

What is the SMILES notation for (3S,5R)-5-N-[4-acetyl-3-(3-methoxypropoxy)phenyl]-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)piperidine-3,5-dicarboxamide?

The canonical SMILES for (3S,5R)-5-N-[4-acetyl-3-(3-methoxypropoxy)phenyl]-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)piperidine-3,5-dicarboxamide is COCCCOc1cc(N(C(=O)[C@H]2CNC[C@@H](C(=O)NC(CO)CC(C)C)C2)C2CC2)ccc1C(C)=O.

What is the InChIKey of (3S,5R)-5-N-[4-acetyl-3-(3-methoxypropoxy)phenyl]-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)piperidine-3,5-dicarboxamide?

The InChIKey is JNIUDXFOGZQUHV-UGGDCYSXSA-N. The full InChI is InChI=1S/C28H43N3O6/c1-18(2)12-22(17-32)30-27(34)20-13-21(16-29-15-20)28(35)31(23-6-7-23)24-8-9-25(19(3)33)26(14-24)37-11-5-10-36-4/h8-9,14,18,20-23,29,32H,5-7,10-13,15-17H2,1-4H3,(H,30,34)/t20-,21+,22?/m0/s1.

What are the key properties of (3S,5R)-5-N-[4-acetyl-3-(3-methoxypropoxy)phenyl]-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)piperidine-3,5-dicarboxamide?

(3S,5R)-5-N-[4-acetyl-3-(3-methoxypropoxy)phenyl]-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)piperidine-3,5-dicarboxamide has a molecular weight of 517.67 g/mol, XLogP of 2.55, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-N-[4-acetyl-3-(3-methoxypropoxy)phenyl]-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)piperidine-3,5-dicarboxamide is sourced from PubChem (CID 24876421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).