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

C28H25ClN4O6 — CID 155045147

IUPAC[4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-azetidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CC3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C28H25ClN4O6/c1-32(27(37)38)20-10-7-18(8-11-20)24(34)30-23(13-17-5-3-2-4-6-17)25(35)33-15-28(16-33)21-14-19(29)9-12-22(21)31-26(36)39-28/h2-12,14,23H,13,15-16H2,1H3,(H,30,34)(H,31,36)(H,37,38)/t23-/m0/s1
InChIKeyHWMSVMWEHBLOEM-QHCPKHFHSA-N
MW548.98 g/mol
LogP4.10
Rot. Bonds6

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

[4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-azetidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid (PubChem CID 155045147) has the molecular formula C28H25ClN4O6 and a molecular weight of 548.98 g/mol. Its IUPAC name is [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-azetidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-azetidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
PubChem CID155045147
Molecular FormulaC28H25ClN4O6
Molecular Weight548.98 g/mol
Exact Mass548.15
IUPAC Name[4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-azetidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CC3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C28H25ClN4O6/c1-32(27(37)38)20-10-7-18(8-11-20)24(34)30-23(13-17-5-3-2-4-6-17)25(35)33-15-28(16-33)21-14-19(29)9-12-22(21)31-26(36)39-28/h2-12,14,23H,13,15-16H2,1H3,(H,30,34)(H,31,36)(H,37,38)/t23-/m0/s1
InChIKeyHWMSVMWEHBLOEM-QHCPKHFHSA-N
XLogP4.10
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.98
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-azetidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?
The IUPAC name of [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-azetidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid (CID 155045147) is [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-azetidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid.
What is the SMILES notation for [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-azetidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?
The canonical SMILES for [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-azetidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CC3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1.
What is the InChIKey of [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-azetidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?
The InChIKey is HWMSVMWEHBLOEM-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H25ClN4O6/c1-32(27(37)38)20-10-7-18(8-11-20)24(34)30-23(13-17-5-3-2-4-6-17)25(35)33-15-28(16-33)21-14-19(29)9-12-22(21)31-26(36)39-28/h2-12,14,23H,13,15-16H2,1H3,(H,30,34)(H,31,36)(H,37,38)/t23-/m0/s1.
What are the key properties of [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-azetidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?
[4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-azetidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid has a molecular weight of 548.98 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-azetidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 155045147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).