(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

C29H50F3N5O4 — CID 143351948

IUPAC(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)N[C@H](C(O)N1CCCC1)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NCCCC(F)(F)F)C2(C)C
InChIInChI=1S/C29H50F3N5O4/c1-26(2,3)20(23(39)36-14-9-10-15-36)34-25(41)35-21(27(4,5)6)24(40)37-16-17-18(28(17,7)8)19(37)22(38)33-13-11-12-29(30,31)32/h17-21,23,39H,9-16H2,1-8H3,(H,33,38)(H2,34,35,41)/t17-,18-,19-,20+,21+,23?/m0/s1
InChIKeyXDFPFCZGTLISBZ-SPSZOPBWSA-N
MW589.74 g/mol
LogP3.47
Rot. Bonds9

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 143351948) has the molecular formula C29H50F3N5O4 and a molecular weight of 589.74 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID143351948
Molecular FormulaC29H50F3N5O4
Molecular Weight589.74 g/mol
Exact Mass589.38
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)N[C@H](C(O)N1CCCC1)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NCCCC(F)(F)F)C2(C)C
InChIInChI=1S/C29H50F3N5O4/c1-26(2,3)20(23(39)36-14-9-10-15-36)34-25(41)35-21(27(4,5)6)24(40)37-16-17-18(28(17,7)8)19(37)22(38)33-13-11-12-29(30,31)32/h17-21,23,39H,9-16H2,1-8H3,(H,33,38)(H2,34,35,41)/t17-,18-,19-,20+,21+,23?/m0/s1
InChIKeyXDFPFCZGTLISBZ-SPSZOPBWSA-N
XLogP3.47
TPSA114.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.74
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 143351948) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)N[C@H](C(O)N1CCCC1)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NCCCC(F)(F)F)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is XDFPFCZGTLISBZ-SPSZOPBWSA-N. The full InChI is InChI=1S/C29H50F3N5O4/c1-26(2,3)20(23(39)36-14-9-10-15-36)34-25(41)35-21(27(4,5)6)24(40)37-16-17-18(28(17,7)8)19(37)22(38)33-13-11-12-29(30,31)32/h17-21,23,39H,9-16H2,1-8H3,(H,33,38)(H2,34,35,41)/t17-,18-,19-,20+,21+,23?/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 589.74 g/mol, XLogP of 3.47, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 143351948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).