[4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate

C27H34N4O6 — CID 164753507

About [4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate

[4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate (PubChem CID 164753507) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is [4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate
• PubChem CID: 164753507
• Molecular Formula: C27H34N4O6
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.25
• IUPAC Name: [4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc([C@H]2CC[C@H](C)CN2C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C)c2)cc1
• InChI: InChI=1S/C27H34N4O6/c1-16-7-12-22(19-8-10-21(11-9-19)36-18(3)32)31(15-16)25(34)24(33)29-20-13-17(2)23(28-14-20)30-26(35)37-27(4,5)6/h8-11,13-14,16,22H,7,12,15H2,1-6H3,(H,29,33)(H,28,30,35)/t16-,22+/m0/s1
• InChIKey: DHHWLHHUQZVXCX-KSFYIVLOSA-N
• XLogP: 4.60
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate?

The IUPAC name of [4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate (CID 164753507) is [4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate.

What is the SMILES notation for [4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate?

The canonical SMILES for [4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate is CC(=O)Oc1ccc([C@H]2CC[C@H](C)CN2C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C)c2)cc1.

What is the InChIKey of [4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate?

The InChIKey is DHHWLHHUQZVXCX-KSFYIVLOSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-16-7-12-22(19-8-10-21(11-9-19)36-18(3)32)31(15-16)25(34)24(33)29-20-13-17(2)23(28-14-20)30-26(35)37-27(4,5)6/h8-11,13-14,16,22H,7,12,15H2,1-6H3,(H,29,33)(H,28,30,35)/t16-,22+/m0/s1.

What are the key properties of [4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate?

[4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate has a molecular weight of 510.59 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate is sourced from PubChem (CID 164753507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).