tert-butyl N-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate

C28H34N6O4 — CID 164753285

About tert-butyl N-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate

tert-butyl N-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate (PubChem CID 164753285) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
• PubChem CID: 164753285
• Molecular Formula: C28H34N6O4
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.26
• IUPAC Name: tert-butyl N-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
• SMILES: Cc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc(-c3ccn[nH]3)cc2)cnc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H34N6O4/c1-17-6-11-23(20-9-7-19(8-10-20)22-12-13-30-33-22)34(16-17)26(36)25(35)31-21-14-18(2)24(29-15-21)32-27(37)38-28(3,4)5/h7-10,12-15,17,23H,6,11,16H2,1-5H3,(H,30,33)(H,31,35)(H,29,32,37)/t17-,23+/m1/s1
• InChIKey: BNGUHIFDYCYFOK-HXOBKFHXSA-N
• XLogP: 5.07
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate (CID 164753285) is tert-butyl N-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate is Cc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc(-c3ccn[nH]3)cc2)cnc1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The InChIKey is BNGUHIFDYCYFOK-HXOBKFHXSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-17-6-11-23(20-9-7-19(8-10-20)22-12-13-30-33-22)34(16-17)26(36)25(35)31-21-14-18(2)24(29-15-21)32-27(37)38-28(3,4)5/h7-10,12-15,17,23H,6,11,16H2,1-5H3,(H,30,33)(H,31,35)(H,29,32,37)/t17-,23+/m1/s1.

What are the key properties of tert-butyl N-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

tert-butyl N-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate has a molecular weight of 518.62 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 164753285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).