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

C27H28Cl2N4O6 — CID 140772851

IUPACmethyl N-[3-chloro-4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](CC2CC2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)c(Cl)c1
InChIInChI=1S/C27H28Cl2N4O6/c1-38-25(36)30-17-6-7-18(20(29)13-17)23(34)31-22(11-15-3-4-15)24(35)33-10-2-9-27(14-33)19-12-16(28)5-8-21(19)32-26(37)39-27/h5-8,12-13,15,22H,2-4,9-11,14H2,1H3,(H,30,36)(H,31,34)(H,32,37)/t22-,27-/m0/s1
InChIKeyLVNIPTPVWHNERL-CUNXSJBXSA-N
MW575.45 g/mol
LogP5.15
Rot. Bonds6

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

methyl N-[3-chloro-4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 140772851) has the molecular formula C27H28Cl2N4O6 and a molecular weight of 575.45 g/mol. Its IUPAC name is methyl N-[3-chloro-4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-chloro-4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
PubChem CID140772851
Molecular FormulaC27H28Cl2N4O6
Molecular Weight575.45 g/mol
Exact Mass574.14
IUPAC Namemethyl N-[3-chloro-4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](CC2CC2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)c(Cl)c1
InChIInChI=1S/C27H28Cl2N4O6/c1-38-25(36)30-17-6-7-18(20(29)13-17)23(34)31-22(11-15-3-4-15)24(35)33-10-2-9-27(14-33)19-12-16(28)5-8-21(19)32-26(37)39-27/h5-8,12-13,15,22H,2-4,9-11,14H2,1H3,(H,30,36)(H,31,34)(H,32,37)/t22-,27-/m0/s1
InChIKeyLVNIPTPVWHNERL-CUNXSJBXSA-N
XLogP5.15
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.45
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3S)-4-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-3-[[4-(methoxycarbonylamino)benzoyl]amino]-4-oxobutanoic acid
CID 118469797
methyl N-[4-[[(2S)-4-amino-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]carbamate
CID 140773002
N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 118472155
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
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-[(E)-3-methoxyprop-1-enyl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
CID 154628519
methyl N-[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]carbamate
CID 140772947
methyl (3S)-3-amino-4-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-oxobutanoate
CID 118471906
[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
methyl N-[5-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophen-2-yl]carbamate
CID 123548622
[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
methyl N-[(10S,14R)-14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 129102264

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-chloro-4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate?
The IUPAC name of methyl N-[3-chloro-4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate (CID 140772851) is methyl N-[3-chloro-4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-chloro-4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate?
The canonical SMILES for methyl N-[3-chloro-4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate is COC(=O)Nc1ccc(C(=O)N[C@@H](CC2CC2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)c(Cl)c1.
What is the InChIKey of methyl N-[3-chloro-4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate?
The InChIKey is LVNIPTPVWHNERL-CUNXSJBXSA-N. The full InChI is InChI=1S/C27H28Cl2N4O6/c1-38-25(36)30-17-6-7-18(20(29)13-17)23(34)31-22(11-15-3-4-15)24(35)33-10-2-9-27(14-33)19-12-16(28)5-8-21(19)32-26(37)39-27/h5-8,12-13,15,22H,2-4,9-11,14H2,1H3,(H,30,36)(H,31,34)(H,32,37)/t22-,27-/m0/s1.
What are the key properties of methyl N-[3-chloro-4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate?
methyl N-[3-chloro-4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 575.45 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-chloro-4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 140772851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).