tert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

C25H40N4O6 — CID 162695388

IUPACtert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(O)C(=O)NC1CC1)C2(C)C
InChIInChI=1S/C25H40N4O6/c1-24(2,3)35-23(34)29-12-15-17(25(15,4)5)18(29)21(32)28-16(11-13-7-6-10-26-20(13)31)19(30)22(33)27-14-8-9-14/h13-19,30H,6-12H2,1-5H3,(H,26,31)(H,27,33)(H,28,32)/t13-,15-,16-,17-,18-,19?/m0/s1
InChIKeySXMIPYKKNXBVLN-KXVDSCSGSA-N
MW492.62 g/mol
LogP0.92
Rot. Bonds7

About tert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 162695388) has the molecular formula C25H40N4O6 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID162695388
Molecular FormulaC25H40N4O6
Molecular Weight492.62 g/mol
Exact Mass492.29
IUPAC Nametert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(O)C(=O)NC1CC1)C2(C)C
InChIInChI=1S/C25H40N4O6/c1-24(2,3)35-23(34)29-12-15-17(25(15,4)5)18(29)21(32)28-16(11-13-7-6-10-26-20(13)31)19(30)22(33)27-14-8-9-14/h13-19,30H,6-12H2,1-5H3,(H,26,31)(H,27,33)(H,28,32)/t13-,15-,16-,17-,18-,19?/m0/s1
InChIKeySXMIPYKKNXBVLN-KXVDSCSGSA-N
XLogP0.92
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171088155
tert-butyl 6,6-dimethyl-2-(propan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 158352188
tert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 177280011
tert-butyl N-[1-[(1R,2S,5S)-2-[[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl]-N-methylcarbamate
CID 170165831
tert-butyl (1R,2S,5S)-2-[[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 170195521
(1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166156767
sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
CID 169291137
tert-butyl N-[(2S)-1-[(6S)-6-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 167430324
(1R,2S,5S)-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166169891
N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481149
(2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481474
tert-butyl (3S,3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 129384953

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 162695388) is tert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(O)C(=O)NC1CC1)C2(C)C.
What is the InChIKey of tert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is SXMIPYKKNXBVLN-KXVDSCSGSA-N. The full InChI is InChI=1S/C25H40N4O6/c1-24(2,3)35-23(34)29-12-15-17(25(15,4)5)18(29)21(32)28-16(11-13-7-6-10-26-20(13)31)19(30)22(33)27-14-8-9-14/h13-19,30H,6-12H2,1-5H3,(H,26,31)(H,27,33)(H,28,32)/t13-,15-,16-,17-,18-,19?/m0/s1.
What are the key properties of tert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 0.92, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 162695388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).