methyl (4S)-2-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate

C23H32BrN5O6S — CID 178173083

IUPACmethyl (4S)-2-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate
SMILESCOC(=O)[C@H]1NN(C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](c2nc(Br)cs2)N2CC3(COC3)C2)C2CC1C2
InChIInChI=1S/C23H32BrN5O6S/c1-22(2,3)35-21(32)26-16(19(30)29-13-5-12(6-13)15(27-29)20(31)33-4)17(18-25-14(24)7-36-18)28-8-23(9-28)10-34-11-23/h7,12-13,15-17,27H,5-6,8-11H2,1-4H3,(H,26,32)/t12?,13?,15-,16-,17-/m0/s1
InChIKeyAABXXKAUZQJIFG-ZFVWADGQSA-N
MW586.51 g/mol
LogP1.84
Rot. Bonds6

About methyl (4S)-2-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate

methyl (4S)-2-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate (PubChem CID 178173083) has the molecular formula C23H32BrN5O6S and a molecular weight of 586.51 g/mol. Its IUPAC name is methyl (4S)-2-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate
PubChem CID178173083
Molecular FormulaC23H32BrN5O6S
Molecular Weight586.51 g/mol
Exact Mass585.13
IUPAC Namemethyl (4S)-2-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate
SMILESCOC(=O)[C@H]1NN(C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](c2nc(Br)cs2)N2CC3(COC3)C2)C2CC1C2
InChIInChI=1S/C23H32BrN5O6S/c1-22(2,3)35-21(32)26-16(19(30)29-13-5-12(6-13)15(27-29)20(31)33-4)17(18-25-14(24)7-36-18)28-8-23(9-28)10-34-11-23/h7,12-13,15-17,27H,5-6,8-11H2,1-4H3,(H,26,32)/t12?,13?,15-,16-,17-/m0/s1
InChIKeyAABXXKAUZQJIFG-ZFVWADGQSA-N
XLogP1.84
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.51
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl (4S)-2-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate?
The IUPAC name of methyl (4S)-2-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate (CID 178173083) is methyl (4S)-2-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate?
The canonical SMILES for methyl (4S)-2-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate is COC(=O)[C@H]1NN(C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](c2nc(Br)cs2)N2CC3(COC3)C2)C2CC1C2.
What is the InChIKey of methyl (4S)-2-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate?
The InChIKey is AABXXKAUZQJIFG-ZFVWADGQSA-N. The full InChI is InChI=1S/C23H32BrN5O6S/c1-22(2,3)35-21(32)26-16(19(30)29-13-5-12(6-13)15(27-29)20(31)33-4)17(18-25-14(24)7-36-18)28-8-23(9-28)10-34-11-23/h7,12-13,15-17,27H,5-6,8-11H2,1-4H3,(H,26,32)/t12?,13?,15-,16-,17-/m0/s1.
What are the key properties of methyl (4S)-2-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate?
methyl (4S)-2-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate has a molecular weight of 586.51 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate is sourced from PubChem (CID 178173083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).