methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate

C34H30ClF3N6O6 — CID 154628524

IUPACmethyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc(-c3cc(C(F)(F)F)nn3C)cc2)C(=O)N2CC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C34H30ClF3N6O6/c1-43-27(17-28(42-43)34(36,37)38)20-5-3-19(4-6-20)15-26(40-29(45)21-7-10-23(11-8-21)39-31(47)49-2)30(46)44-14-13-33(18-44)24-16-22(35)9-12-25(24)41-32(48)50-33/h3-12,16-17,26H,13-15,18H2,1-2H3,(H,39,47)(H,40,45)(H,41,48)/t26-,33-/m0/s1
InChIKeyPGNDLQHOCWBZRK-UBOZLPQGSA-N
MW711.10 g/mol
LogP5.97
Rot. Bonds7

About methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate

methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 154628524) has the molecular formula C34H30ClF3N6O6 and a molecular weight of 711.10 g/mol. Its IUPAC name is methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
PubChem CID154628524
Molecular FormulaC34H30ClF3N6O6
Molecular Weight711.10 g/mol
Exact Mass710.19
IUPAC Namemethyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc(-c3cc(C(F)(F)F)nn3C)cc2)C(=O)N2CC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C34H30ClF3N6O6/c1-43-27(17-28(42-43)34(36,37)38)20-5-3-19(4-6-20)15-26(40-29(45)21-7-10-23(11-8-21)39-31(47)49-2)30(46)44-14-13-33(18-44)24-16-22(35)9-12-25(24)41-32(48)50-33/h3-12,16-17,26H,13-15,18H2,1-2H3,(H,39,47)(H,40,45)(H,41,48)/t26-,33-/m0/s1
InChIKeyPGNDLQHOCWBZRK-UBOZLPQGSA-N
XLogP5.97
TPSA143.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.10
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate (CID 154628524) is methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate is COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc(-c3cc(C(F)(F)F)nn3C)cc2)C(=O)N2CC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1.
What is the InChIKey of methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate?
The InChIKey is PGNDLQHOCWBZRK-UBOZLPQGSA-N. The full InChI is InChI=1S/C34H30ClF3N6O6/c1-43-27(17-28(42-43)34(36,37)38)20-5-3-19(4-6-20)15-26(40-29(45)21-7-10-23(11-8-21)39-31(47)49-2)30(46)44-14-13-33(18-44)24-16-22(35)9-12-25(24)41-32(48)50-33/h3-12,16-17,26H,13-15,18H2,1-2H3,(H,39,47)(H,40,45)(H,41,48)/t26-,33-/m0/s1.
What are the key properties of methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate?
methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 711.10 g/mol, XLogP of 5.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 154628524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).