[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-[4-(1H-pyrazol-5-yl)phenyl]propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid

C32H29ClN6O6 — CID 155045010

IUPAC[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-[4-(1H-pyrazol-5-yl)phenyl]propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ccn[nH]3)cc2)C(=O)N2CC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C32H29ClN6O6/c1-38(31(43)44)23-9-6-21(7-10-23)28(40)35-27(16-19-2-4-20(5-3-19)25-12-14-34-37-25)29(41)39-15-13-32(18-39)24-17-22(33)8-11-26(24)36-30(42)45-32/h2-12,14,17,27H,13,15-16,18H2,1H3,(H,34,37)(H,35,40)(H,36,42)(H,43,44)/t27-,32-/m0/s1
InChIKeyDIIMURNCVHSVPJ-UCGGBYDDSA-N
MW629.07 g/mol
LogP4.88
Rot. Bonds7

About [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-[4-(1H-pyrazol-5-yl)phenyl]propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid

[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-[4-(1H-pyrazol-5-yl)phenyl]propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid (PubChem CID 155045010) has the molecular formula C32H29ClN6O6 and a molecular weight of 629.07 g/mol. Its IUPAC name is [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-[4-(1H-pyrazol-5-yl)phenyl]propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-[4-(1H-pyrazol-5-yl)phenyl]propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
PubChem CID155045010
Molecular FormulaC32H29ClN6O6
Molecular Weight629.07 g/mol
Exact Mass628.18
IUPAC Name[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-[4-(1H-pyrazol-5-yl)phenyl]propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ccn[nH]3)cc2)C(=O)N2CC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C32H29ClN6O6/c1-38(31(43)44)23-9-6-21(7-10-23)28(40)35-27(16-19-2-4-20(5-3-19)25-12-14-34-37-25)29(41)39-15-13-32(18-39)24-17-22(33)8-11-26(24)36-30(42)45-32/h2-12,14,17,27H,13,15-16,18H2,1H3,(H,34,37)(H,35,40)(H,36,42)(H,43,44)/t27-,32-/m0/s1
InChIKeyDIIMURNCVHSVPJ-UCGGBYDDSA-N
XLogP4.88
TPSA156.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.07
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-[4-(1H-pyrazol-5-yl)phenyl]propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid with MolForge

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Related Compounds

[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
[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
CID 155044997
[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
[6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-indazol-3-yl]-methylcarbamic acid
CID 155045043
[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
CID 155045098
[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-4-(cyclopropylsulfonylamino)-1,4-dioxobutan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
CID 155045081
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
[4-[[(2S)-1-[(4R)-6-chloro-8-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
CID 155045070
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
methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
CID 140772880
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
[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-(cyclobutyloxycarbonylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
CID 155045218

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-[4-(1H-pyrazol-5-yl)phenyl]propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?
The IUPAC name of [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-[4-(1H-pyrazol-5-yl)phenyl]propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid (CID 155045010) is [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-[4-(1H-pyrazol-5-yl)phenyl]propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid.
What is the SMILES notation for [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-[4-(1H-pyrazol-5-yl)phenyl]propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?
The canonical SMILES for [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-[4-(1H-pyrazol-5-yl)phenyl]propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ccn[nH]3)cc2)C(=O)N2CC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1.
What is the InChIKey of [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-[4-(1H-pyrazol-5-yl)phenyl]propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?
The InChIKey is DIIMURNCVHSVPJ-UCGGBYDDSA-N. The full InChI is InChI=1S/C32H29ClN6O6/c1-38(31(43)44)23-9-6-21(7-10-23)28(40)35-27(16-19-2-4-20(5-3-19)25-12-14-34-37-25)29(41)39-15-13-32(18-39)24-17-22(33)8-11-26(24)36-30(42)45-32/h2-12,14,17,27H,13,15-16,18H2,1H3,(H,34,37)(H,35,40)(H,36,42)(H,43,44)/t27-,32-/m0/s1.
What are the key properties of [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-[4-(1H-pyrazol-5-yl)phenyl]propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?
[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-[4-(1H-pyrazol-5-yl)phenyl]propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid has a molecular weight of 629.07 g/mol, XLogP of 4.88, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-[4-(1H-pyrazol-5-yl)phenyl]propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 155045010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).