N-tert-butyl-N-[(2R)-1-oxo-1-[[6-[(3-propan-2-yl-1,2-benzoxazol-4-yl)oxy]-3-pyridinyl]amino]butan-2-yl]carbamate

C24H29N4O5- — CID 86698420

About N-tert-butyl-N-[(2R)-1-oxo-1-[[6-[(3-propan-2-yl-1,2-benzoxazol-4-yl)oxy]-3-pyridinyl]amino]butan-2-yl]carbamate

N-tert-butyl-N-[(2R)-1-oxo-1-[[6-[(3-propan-2-yl-1,2-benzoxazol-4-yl)oxy]-3-pyridinyl]amino]butan-2-yl]carbamate (PubChem CID 86698420) has the molecular formula C24H29N4O5- and a molecular weight of 453.52 g/mol. Its IUPAC name is N-tert-butyl-N-[(2R)-1-oxo-1-[[6-[(3-propan-2-yl-1,2-benzoxazol-4-yl)oxy]-3-pyridinyl]amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: N-tert-butyl-N-[(2R)-1-oxo-1-[[6-[(3-propan-2-yl-1,2-benzoxazol-4-yl)oxy]-3-pyridinyl]amino]butan-2-yl]carbamate
• PubChem CID: 86698420
• Molecular Formula: C24H29N4O5-
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.21
• IUPAC Name: N-tert-butyl-N-[(2R)-1-oxo-1-[[6-[(3-propan-2-yl-1,2-benzoxazol-4-yl)oxy]-3-pyridinyl]amino]butan-2-yl]carbamate
• SMILES: CC[C@H](C(=O)Nc1ccc(Oc2cccc3onc(C(C)C)c23)nc1)N(C(=O)[O-])C(C)(C)C
• InChI: InChI=1S/C24H30N4O5/c1-7-16(28(23(30)31)24(4,5)6)22(29)26-15-11-12-19(25-13-15)32-17-9-8-10-18-20(17)21(14(2)3)27-33-18/h8-14,16H,7H2,1-6H3,(H,26,29)(H,30,31)/p-1/t16-/m1/s1
• InChIKey: RZMPDTVAHPMCTJ-MRXNPFEDSA-M
• XLogP: 4.30
• TPSA: 120.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(2R)-1-oxo-1-[[6-[(3-propan-2-yl-1,2-benzoxazol-4-yl)oxy]-3-pyridinyl]amino]butan-2-yl]carbamate?

The IUPAC name of N-tert-butyl-N-[(2R)-1-oxo-1-[[6-[(3-propan-2-yl-1,2-benzoxazol-4-yl)oxy]-3-pyridinyl]amino]butan-2-yl]carbamate (CID 86698420) is N-tert-butyl-N-[(2R)-1-oxo-1-[[6-[(3-propan-2-yl-1,2-benzoxazol-4-yl)oxy]-3-pyridinyl]amino]butan-2-yl]carbamate.

What is the SMILES notation for N-tert-butyl-N-[(2R)-1-oxo-1-[[6-[(3-propan-2-yl-1,2-benzoxazol-4-yl)oxy]-3-pyridinyl]amino]butan-2-yl]carbamate?

The canonical SMILES for N-tert-butyl-N-[(2R)-1-oxo-1-[[6-[(3-propan-2-yl-1,2-benzoxazol-4-yl)oxy]-3-pyridinyl]amino]butan-2-yl]carbamate is CC[C@H](C(=O)Nc1ccc(Oc2cccc3onc(C(C)C)c23)nc1)N(C(=O)[O-])C(C)(C)C.

What is the InChIKey of N-tert-butyl-N-[(2R)-1-oxo-1-[[6-[(3-propan-2-yl-1,2-benzoxazol-4-yl)oxy]-3-pyridinyl]amino]butan-2-yl]carbamate?

The InChIKey is RZMPDTVAHPMCTJ-MRXNPFEDSA-M. The full InChI is InChI=1S/C24H30N4O5/c1-7-16(28(23(30)31)24(4,5)6)22(29)26-15-11-12-19(25-13-15)32-17-9-8-10-18-20(17)21(14(2)3)27-33-18/h8-14,16H,7H2,1-6H3,(H,26,29)(H,30,31)/p-1/t16-/m1/s1.

What are the key properties of N-tert-butyl-N-[(2R)-1-oxo-1-[[6-[(3-propan-2-yl-1,2-benzoxazol-4-yl)oxy]-3-pyridinyl]amino]butan-2-yl]carbamate?

N-tert-butyl-N-[(2R)-1-oxo-1-[[6-[(3-propan-2-yl-1,2-benzoxazol-4-yl)oxy]-3-pyridinyl]amino]butan-2-yl]carbamate has a molecular weight of 453.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[(2R)-1-oxo-1-[[6-[(3-propan-2-yl-1,2-benzoxazol-4-yl)oxy]-3-pyridinyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 86698420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).