[6-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-pyridinyl]-methylcarbamic acid

C28H26ClN5O6 — CID 155044942

IUPAC[6-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-pyridinyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC3(C2)OC(=O)Nc2ccc(Cl)cc23)nc1
InChIInChI=1S/C28H26ClN5O6/c1-33(27(38)39)19-8-10-22(30-15-19)24(35)31-23(13-17-5-3-2-4-6-17)25(36)34-12-11-28(16-34)20-14-18(29)7-9-21(20)32-26(37)40-28/h2-10,14-15,23H,11-13,16H2,1H3,(H,31,35)(H,32,37)(H,38,39)/t23-,28?/m0/s1
InChIKeyJBYOWBLXZSRZAO-UHFKCPIBSA-N
MW564.00 g/mol
LogP3.88
Rot. Bonds6

About [6-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-pyridinyl]-methylcarbamic acid

[6-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-pyridinyl]-methylcarbamic acid (PubChem CID 155044942) has the molecular formula C28H26ClN5O6 and a molecular weight of 564.00 g/mol. Its IUPAC name is [6-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-pyridinyl]-methylcarbamic acid.

Molecular Properties

Compound Name[6-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-pyridinyl]-methylcarbamic acid
PubChem CID155044942
Molecular FormulaC28H26ClN5O6
Molecular Weight564.00 g/mol
Exact Mass563.16
IUPAC Name[6-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-pyridinyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC3(C2)OC(=O)Nc2ccc(Cl)cc23)nc1
InChIInChI=1S/C28H26ClN5O6/c1-33(27(38)39)19-8-10-22(30-15-19)24(35)31-23(13-17-5-3-2-4-6-17)25(36)34-12-11-28(16-34)20-14-18(29)7-9-21(20)32-26(37)40-28/h2-10,14-15,23H,11-13,16H2,1H3,(H,31,35)(H,32,37)(H,38,39)/t23-,28?/m0/s1
InChIKeyJBYOWBLXZSRZAO-UHFKCPIBSA-N
XLogP3.88
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.00
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [6-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-pyridinyl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-pyridinyl]-methylcarbamic acid?
The IUPAC name of [6-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-pyridinyl]-methylcarbamic acid (CID 155044942) is [6-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-pyridinyl]-methylcarbamic acid.
What is the SMILES notation for [6-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-pyridinyl]-methylcarbamic acid?
The canonical SMILES for [6-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-pyridinyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC3(C2)OC(=O)Nc2ccc(Cl)cc23)nc1.
What is the InChIKey of [6-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-pyridinyl]-methylcarbamic acid?
The InChIKey is JBYOWBLXZSRZAO-UHFKCPIBSA-N. The full InChI is InChI=1S/C28H26ClN5O6/c1-33(27(38)39)19-8-10-22(30-15-19)24(35)31-23(13-17-5-3-2-4-6-17)25(36)34-12-11-28(16-34)20-14-18(29)7-9-21(20)32-26(37)40-28/h2-10,14-15,23H,11-13,16H2,1H3,(H,31,35)(H,32,37)(H,38,39)/t23-,28?/m0/s1.
What are the key properties of [6-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-pyridinyl]-methylcarbamic acid?
[6-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-pyridinyl]-methylcarbamic acid has a molecular weight of 564.00 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-pyridinyl]-methylcarbamic acid is sourced from PubChem (CID 155044942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).