3-[[[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]benzoic acid

C29H27ClN4O6 — CID 118472215

IUPAC3-[[[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1cccc(C(=O)O)c1)N[C@@H](Cc1ccccc1)C(=O)N1C(=O)OC2(CCNC2)c2cc(Cl)ccc21
InChIInChI=1S/C29H27ClN4O6/c30-21-9-10-24-22(15-21)29(11-12-31-17-29)40-28(39)34(24)25(35)23(14-18-5-2-1-3-6-18)33-27(38)32-16-19-7-4-8-20(13-19)26(36)37/h1-10,13,15,23,31H,11-12,14,16-17H2,(H,36,37)(H2,32,33,38)/t23-,29?/m0/s1
InChIKeyUTOVHOYWVRLOLS-QASNXKAYSA-N
MW563.01 g/mol
LogP3.82
Rot. Bonds7

About 3-[[[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]benzoic acid

3-[[[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]benzoic acid (PubChem CID 118472215) has the molecular formula C29H27ClN4O6 and a molecular weight of 563.01 g/mol. Its IUPAC name is 3-[[[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]benzoic acid
PubChem CID118472215
Molecular FormulaC29H27ClN4O6
Molecular Weight563.01 g/mol
Exact Mass562.16
IUPAC Name3-[[[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1cccc(C(=O)O)c1)N[C@@H](Cc1ccccc1)C(=O)N1C(=O)OC2(CCNC2)c2cc(Cl)ccc21
InChIInChI=1S/C29H27ClN4O6/c30-21-9-10-24-22(15-21)29(11-12-31-17-29)40-28(39)34(24)25(35)23(14-18-5-2-1-3-6-18)33-27(38)32-16-19-7-4-8-20(13-19)26(36)37/h1-10,13,15,23,31H,11-12,14,16-17H2,(H,36,37)(H2,32,33,38)/t23-,29?/m0/s1
InChIKeyUTOVHOYWVRLOLS-QASNXKAYSA-N
XLogP3.82
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.01
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

2-amino-N-[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide
CID 155045118
1-[(2S)-2-[1-(3-amino-1H-indazol-6-yl)ethylamino]-3-phenylpropanoyl]-6-chlorospiro[3,1-benzoxazine-4,3'-pyrrolidine]-2-one
CID 118472367
[4-[[(2S)-1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid
CID 118469899
N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478462
1-[4-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid
CID 155045162
methyl 5-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluorothiophene-2-carboxylate
CID 118472432
N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-dihydroindole-6-carboxamide
CID 126568052
N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-dioxo-4H-1λ4,4-benzothiazine-7-carboxamide
CID 126568009
[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
methyl N-[4-[[(2S)-3-(4-benzoylphenyl)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
CID 140772996
N-(1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl)benzamide
CID 119400548
2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 62533963

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]benzoic acid (CID 118472215) is 3-[[[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]benzoic acid is O=C(NCc1cccc(C(=O)O)c1)N[C@@H](Cc1ccccc1)C(=O)N1C(=O)OC2(CCNC2)c2cc(Cl)ccc21.
What is the InChIKey of 3-[[[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]benzoic acid?
The InChIKey is UTOVHOYWVRLOLS-QASNXKAYSA-N. The full InChI is InChI=1S/C29H27ClN4O6/c30-21-9-10-24-22(15-21)29(11-12-31-17-29)40-28(39)34(24)25(35)23(14-18-5-2-1-3-6-18)33-27(38)32-16-19-7-4-8-20(13-19)26(36)37/h1-10,13,15,23,31H,11-12,14,16-17H2,(H,36,37)(H2,32,33,38)/t23-,29?/m0/s1.
What are the key properties of 3-[[[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]benzoic acid?
3-[[[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]benzoic acid has a molecular weight of 563.01 g/mol, XLogP of 3.82, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 118472215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).