(1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C23H34F2N4O5 — CID 167331611

IUPAC(1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)C(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C
InChIInChI=1S/C23H34F2N4O5/c1-11(2)7-15(28-21(33)18(24)25)22(34)29-9-14-16(23(14,3)4)17(29)20(32)27-13(10-30)8-12-5-6-26-19(12)31/h10-18H,5-9H2,1-4H3,(H,26,31)(H,27,32)(H,28,33)/t12-,13-,14-,15-,16-,17-/m0/s1
InChIKeyBTZSVHMUHAMWSZ-UYLCUJDWSA-N
MW484.54 g/mol
LogP0.48
Rot. Bonds10

About (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167331611) has the molecular formula C23H34F2N4O5 and a molecular weight of 484.54 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167331611
Molecular FormulaC23H34F2N4O5
Molecular Weight484.54 g/mol
Exact Mass484.25
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)C(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C
InChIInChI=1S/C23H34F2N4O5/c1-11(2)7-15(28-21(33)18(24)25)22(34)29-9-14-16(23(14,3)4)17(29)20(32)27-13(10-30)8-12-5-6-26-19(12)31/h10-18H,5-9H2,1-4H3,(H,26,31)(H,27,32)(H,28,33)/t12-,13-,14-,15-,16-,17-/m0/s1
InChIKeyBTZSVHMUHAMWSZ-UYLCUJDWSA-N
XLogP0.48
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167331611) is (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)C[C@H](NC(=O)C(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is BTZSVHMUHAMWSZ-UYLCUJDWSA-N. The full InChI is InChI=1S/C23H34F2N4O5/c1-11(2)7-15(28-21(33)18(24)25)22(34)29-9-14-16(23(14,3)4)17(29)20(32)27-13(10-30)8-12-5-6-26-19(12)31/h10-18H,5-9H2,1-4H3,(H,26,31)(H,27,32)(H,28,33)/t12-,13-,14-,15-,16-,17-/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 484.54 g/mol, XLogP of 0.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167331611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).