tert-butyl N-[(2R)-2-methyl-1-[[6-[(3-methyl-3,4-dihydro-2H-chromen-5-yl)oxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate

C25H33N3O5 — CID 86698444

About tert-butyl N-[(2R)-2-methyl-1-[[6-[(3-methyl-3,4-dihydro-2H-chromen-5-yl)oxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-2-methyl-1-[[6-[(3-methyl-3,4-dihydro-2H-chromen-5-yl)oxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 86698444) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-methyl-1-[[6-[(3-methyl-3,4-dihydro-2H-chromen-5-yl)oxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-methyl-1-[[6-[(3-methyl-3,4-dihydro-2H-chromen-5-yl)oxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 86698444
• Molecular Formula: C25H33N3O5
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.24
• IUPAC Name: tert-butyl N-[(2R)-2-methyl-1-[[6-[(3-methyl-3,4-dihydro-2H-chromen-5-yl)oxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Oc2cccc3c2CC(C)CO3)nc1
• InChI: InChI=1S/C25H33N3O5/c1-7-25(6,28-23(30)33-24(3,4)5)22(29)27-17-11-12-21(26-14-17)32-20-10-8-9-19-18(20)13-16(2)15-31-19/h8-12,14,16H,7,13,15H2,1-6H3,(H,27,29)(H,28,30)/t16?,25-/m1/s1
• InChIKey: TXSFBVYFEVMLII-ZRSRXRGLSA-N
• XLogP: 5.08
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-methyl-1-[[6-[(3-methyl-3,4-dihydro-2H-chromen-5-yl)oxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-2-methyl-1-[[6-[(3-methyl-3,4-dihydro-2H-chromen-5-yl)oxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate (CID 86698444) is tert-butyl N-[(2R)-2-methyl-1-[[6-[(3-methyl-3,4-dihydro-2H-chromen-5-yl)oxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-2-methyl-1-[[6-[(3-methyl-3,4-dihydro-2H-chromen-5-yl)oxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-2-methyl-1-[[6-[(3-methyl-3,4-dihydro-2H-chromen-5-yl)oxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate is CC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Oc2cccc3c2CC(C)CO3)nc1.

What is the InChIKey of tert-butyl N-[(2R)-2-methyl-1-[[6-[(3-methyl-3,4-dihydro-2H-chromen-5-yl)oxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate?

The InChIKey is TXSFBVYFEVMLII-ZRSRXRGLSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-7-25(6,28-23(30)33-24(3,4)5)22(29)27-17-11-12-21(26-14-17)32-20-10-8-9-19-18(20)13-16(2)15-31-19/h8-12,14,16H,7,13,15H2,1-6H3,(H,27,29)(H,28,30)/t16?,25-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-2-methyl-1-[[6-[(3-methyl-3,4-dihydro-2H-chromen-5-yl)oxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2R)-2-methyl-1-[[6-[(3-methyl-3,4-dihydro-2H-chromen-5-yl)oxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 455.56 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-methyl-1-[[6-[(3-methyl-3,4-dihydro-2H-chromen-5-yl)oxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86698444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).