[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

C30H34ClN5O8 — CID 155045218

IUPAC[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
SMILESCN(C(=O)O)c1ccc(C(=O)N[C@@H](CCNC(=O)OC2CCC2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C30H34ClN5O8/c1-35(29(41)42)20-9-6-18(7-10-20)25(37)33-24(12-14-32-27(39)43-21-4-2-5-21)26(38)36-15-3-13-30(17-36)22-16-19(31)8-11-23(22)34-28(40)44-30/h6-11,16,21,24H,2-5,12-15,17H2,1H3,(H,32,39)(H,33,37)(H,34,40)(H,41,42)/t24-,30-/m0/s1
InChIKeyAMMRVUUQOOPVNO-NGQVCNFZSA-N
MW628.08 g/mol
LogP4.30
Rot. Bonds8

About [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

[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 (PubChem CID 155045218) has the molecular formula C30H34ClN5O8 and a molecular weight of 628.08 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155045218
Molecular FormulaC30H34ClN5O8
Molecular Weight628.08 g/mol
Exact Mass627.21
IUPAC Name[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
SMILESCN(C(=O)O)c1ccc(C(=O)N[C@@H](CCNC(=O)OC2CCC2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C30H34ClN5O8/c1-35(29(41)42)20-9-6-18(7-10-20)25(37)33-24(12-14-32-27(39)43-21-4-2-5-21)26(38)36-15-3-13-30(17-36)22-16-19(31)8-11-23(22)34-28(40)44-30/h6-11,16,21,24H,2-5,12-15,17H2,1H3,(H,32,39)(H,33,37)(H,34,40)(H,41,42)/t24-,30-/m0/s1
InChIKeyAMMRVUUQOOPVNO-NGQVCNFZSA-N
XLogP4.30
TPSA166.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.08
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN(C(=O)O)c1ccc(C(=O)N[C@@H](CCNC(=O)OC2CCC2)C(=O)N2CCC[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'-piperidine]-1'-yl]-4-(cyclobutyloxycarbonylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?
The InChIKey is AMMRVUUQOOPVNO-NGQVCNFZSA-N. The full InChI is InChI=1S/C30H34ClN5O8/c1-35(29(41)42)20-9-6-18(7-10-20)25(37)33-24(12-14-32-27(39)43-21-4-2-5-21)26(38)36-15-3-13-30(17-36)22-16-19(31)8-11-23(22)34-28(40)44-30/h6-11,16,21,24H,2-5,12-15,17H2,1H3,(H,32,39)(H,33,37)(H,34,40)(H,41,42)/t24-,30-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 628.08 g/mol, XLogP of 4.30, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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'-piperidine]-1'-yl]-4-(cyclobutyloxycarbonylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 155045218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).