N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide

C31H44N6O4 — CID 142637097

About N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide

N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide (PubChem CID 142637097) has the molecular formula C31H44N6O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide
• PubChem CID: 142637097
• Molecular Formula: C31H44N6O4
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.34
• IUPAC Name: N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide
• SMILES: CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)N3CCC(C(=O)N[C@@H](CO)C(C)C)CC3)cc2)CC1
• InChI: InChI=1S/C31H44N6O4/c1-21(2)27(20-38)34-29(39)23-11-14-36(15-12-23)30(40)24-7-9-25(10-8-24)31(41)37-18-16-35(17-19-37)28-26(33-22(3)4)6-5-13-32-28/h5-10,13,21-23,27,33,38H,11-12,14-20H2,1-4H3,(H,34,39)/t27-/m0/s1
• InChIKey: IUZHQOQEQCFFEJ-MHZLTWQESA-N
• XLogP: 2.85
• TPSA: 118.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide?

The IUPAC name of N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide (CID 142637097) is N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide?

The canonical SMILES for N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide is CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)N3CCC(C(=O)N[C@@H](CO)C(C)C)CC3)cc2)CC1.

What is the InChIKey of N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide?

The InChIKey is IUZHQOQEQCFFEJ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H44N6O4/c1-21(2)27(20-38)34-29(39)23-11-14-36(15-12-23)30(40)24-7-9-25(10-8-24)31(41)37-18-16-35(17-19-37)28-26(33-22(3)4)6-5-13-32-28/h5-10,13,21-23,27,33,38H,11-12,14-20H2,1-4H3,(H,34,39)/t27-/m0/s1.

What are the key properties of N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide?

N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide has a molecular weight of 564.73 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 142637097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).