tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-3-ylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxo-3,1-benzoxazin-6-yl]carbamate

C27H33N5O5 — CID 15955116

IUPACtert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-3-ylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxo-3,1-benzoxazin-6-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)ccc2nc(N3CCC[C@H]3C(=O)N(C)CCc3cccnc3)oc(=O)c12
InChIInChI=1S/C27H33N5O5/c1-17-19(30-26(35)37-27(2,3)4)10-11-20-22(17)24(34)36-25(29-20)32-14-7-9-21(32)23(33)31(5)15-12-18-8-6-13-28-16-18/h6,8,10-11,13,16,21H,7,9,12,14-15H2,1-5H3,(H,30,35)/t21-/m0/s1
InChIKeyHGDBNNIILFAGSE-NRFANRHFSA-N
MW507.59 g/mol
LogP3.91
Rot. Bonds6

About tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-3-ylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxo-3,1-benzoxazin-6-yl]carbamate

tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-3-ylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxo-3,1-benzoxazin-6-yl]carbamate (PubChem CID 15955116) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-3-ylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxo-3,1-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-3-ylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxo-3,1-benzoxazin-6-yl]carbamate
PubChem CID15955116
Molecular FormulaC27H33N5O5
Molecular Weight507.59 g/mol
Exact Mass507.25
IUPAC Nametert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-3-ylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxo-3,1-benzoxazin-6-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)ccc2nc(N3CCC[C@H]3C(=O)N(C)CCc3cccnc3)oc(=O)c12
InChIInChI=1S/C27H33N5O5/c1-17-19(30-26(35)37-27(2,3)4)10-11-20-22(17)24(34)36-25(29-20)32-14-7-9-21(32)23(33)31(5)15-12-18-8-6-13-28-16-18/h6,8,10-11,13,16,21H,7,9,12,14-15H2,1-5H3,(H,30,35)/t21-/m0/s1
InChIKeyHGDBNNIILFAGSE-NRFANRHFSA-N
XLogP3.91
TPSA117.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-3-ylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-3-ylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxo-3,1-benzoxazin-6-yl]carbamate (CID 15955116) is tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-3-ylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxo-3,1-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-3-ylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-3-ylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxo-3,1-benzoxazin-6-yl]carbamate is Cc1c(NC(=O)OC(C)(C)C)ccc2nc(N3CCC[C@H]3C(=O)N(C)CCc3cccnc3)oc(=O)c12.
What is the InChIKey of tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-3-ylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The InChIKey is HGDBNNIILFAGSE-NRFANRHFSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-17-19(30-26(35)37-27(2,3)4)10-11-20-22(17)24(34)36-25(29-20)32-14-7-9-21(32)23(33)31(5)15-12-18-8-6-13-28-16-18/h6,8,10-11,13,16,21H,7,9,12,14-15H2,1-5H3,(H,30,35)/t21-/m0/s1.
What are the key properties of tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-3-ylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxo-3,1-benzoxazin-6-yl]carbamate?
tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-3-ylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxo-3,1-benzoxazin-6-yl]carbamate has a molecular weight of 507.59 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-3-ylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxo-3,1-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 15955116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).