tert-butyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate

C30H50F2N4O7 — CID 11444924

IUPACtert-butyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C30H50F2N4O7/c1-27(2,3)22(35-26(41)43-29(7,8)9)25(40)36-15-16-20(30(16,10)11)21(36)24(39)34-17(14-18(31)32)23(38)33-13-12-19(37)42-28(4,5)6/h16-18,20-22H,12-15H2,1-11H3,(H,33,38)(H,34,39)(H,35,41)/t16-,17-,20-,21-,22+/m0/s1
InChIKeyATQUHLZVRXDSRF-BXLRBYEISA-N
MW616.75 g/mol
LogP3.40
Rot. Bonds10

About tert-butyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate

tert-butyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate (PubChem CID 11444924) has the molecular formula C30H50F2N4O7 and a molecular weight of 616.75 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate
PubChem CID11444924
Molecular FormulaC30H50F2N4O7
Molecular Weight616.75 g/mol
Exact Mass616.36
IUPAC Nametert-butyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C30H50F2N4O7/c1-27(2,3)22(35-26(41)43-29(7,8)9)25(40)36-15-16-20(30(16,10)11)21(36)24(39)34-17(14-18(31)32)23(38)33-13-12-19(37)42-28(4,5)6/h16-18,20-22H,12-15H2,1-11H3,(H,33,38)(H,34,39)(H,35,41)/t16-,17-,20-,21-,22+/m0/s1
InChIKeyATQUHLZVRXDSRF-BXLRBYEISA-N
XLogP3.40
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.75
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate (CID 11444924) is tert-butyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate is CC(C)(C)OC(=O)CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C.
What is the InChIKey of tert-butyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate?
The InChIKey is ATQUHLZVRXDSRF-BXLRBYEISA-N. The full InChI is InChI=1S/C30H50F2N4O7/c1-27(2,3)22(35-26(41)43-29(7,8)9)25(40)36-15-16-20(30(16,10)11)21(36)24(39)34-17(14-18(31)32)23(38)33-13-12-19(37)42-28(4,5)6/h16-18,20-22H,12-15H2,1-11H3,(H,33,38)(H,34,39)(H,35,41)/t16-,17-,20-,21-,22+/m0/s1.
What are the key properties of tert-butyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate?
tert-butyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate has a molecular weight of 616.75 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate is sourced from PubChem (CID 11444924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).