tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(2-pyridin-2-ylethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate

C31H35N5O5 — CID 15955105

IUPACtert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(2-pyridin-2-ylethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)ccc2nc(N(C)CC(C(=O)NCCc3ccccn3)c3ccccc3)oc(=O)c12
InChIInChI=1S/C31H35N5O5/c1-20-24(35-30(39)41-31(2,3)4)14-15-25-26(20)28(38)40-29(34-25)36(5)19-23(21-11-7-6-8-12-21)27(37)33-18-16-22-13-9-10-17-32-22/h6-15,17,23H,16,18-19H2,1-5H3,(H,33,37)(H,35,39)
InChIKeyQKBGWAXCWUBUCG-UHFFFAOYSA-N
MW557.65 g/mol
LogP4.82
Rot. Bonds9

About tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(2-pyridin-2-ylethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate

tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(2-pyridin-2-ylethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate (PubChem CID 15955105) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(2-pyridin-2-ylethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(2-pyridin-2-ylethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
PubChem CID15955105
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC Nametert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(2-pyridin-2-ylethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)ccc2nc(N(C)CC(C(=O)NCCc3ccccn3)c3ccccc3)oc(=O)c12
InChIInChI=1S/C31H35N5O5/c1-20-24(35-30(39)41-31(2,3)4)14-15-25-26(20)28(38)40-29(34-25)36(5)19-23(21-11-7-6-8-12-21)27(37)33-18-16-22-13-9-10-17-32-22/h6-15,17,23H,16,18-19H2,1-5H3,(H,33,37)(H,35,39)
InChIKeyQKBGWAXCWUBUCG-UHFFFAOYSA-N
XLogP4.82
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(2-pyridin-2-ylethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(2-pyridin-2-ylethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate (CID 15955105) is tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(2-pyridin-2-ylethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(2-pyridin-2-ylethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(2-pyridin-2-ylethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate is Cc1c(NC(=O)OC(C)(C)C)ccc2nc(N(C)CC(C(=O)NCCc3ccccn3)c3ccccc3)oc(=O)c12.
What is the InChIKey of tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(2-pyridin-2-ylethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The InChIKey is QKBGWAXCWUBUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-20-24(35-30(39)41-31(2,3)4)14-15-25-26(20)28(38)40-29(34-25)36(5)19-23(21-11-7-6-8-12-21)27(37)33-18-16-22-13-9-10-17-32-22/h6-15,17,23H,16,18-19H2,1-5H3,(H,33,37)(H,35,39).
What are the key properties of tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(2-pyridin-2-ylethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate?
tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(2-pyridin-2-ylethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate has a molecular weight of 557.65 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(2-pyridin-2-ylethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 15955105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).