(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H47F3N6O6 — CID 89050421

IUPAC(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=C(C)[C@@H](CN(C)C(C)=O)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(=O)NC)C2(C)C)C(C)(C)C
InChIInChI=1S/C30H47F3N6O6/c1-15(2)19(14-38(10)16(3)40)36-27(45)37-23(28(4,5)6)26(44)39-13-17-20(29(17,7)8)21(39)24(42)35-18(11-12-30(31,32)33)22(41)25(43)34-9/h17-21,23H,1,11-14H2,2-10H3,(H,34,43)(H,35,42)(H2,36,37,45)/t17-,18?,19+,20-,21-,23+/m0/s1
InChIKeyAFKOIGBOXKHCJI-JRCUGHPRSA-N
MW644.74 g/mol
LogP1.75
Rot. Bonds12

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 89050421) has the molecular formula C30H47F3N6O6 and a molecular weight of 644.74 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID89050421
Molecular FormulaC30H47F3N6O6
Molecular Weight644.74 g/mol
Exact Mass644.35
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=C(C)[C@@H](CN(C)C(C)=O)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(=O)NC)C2(C)C)C(C)(C)C
InChIInChI=1S/C30H47F3N6O6/c1-15(2)19(14-38(10)16(3)40)36-27(45)37-23(28(4,5)6)26(44)39-13-17-20(29(17,7)8)21(39)24(42)35-18(11-12-30(31,32)33)22(41)25(43)34-9/h17-21,23H,1,11-14H2,2-10H3,(H,34,43)(H,35,42)(H2,36,37,45)/t17-,18?,19+,20-,21-,23+/m0/s1
InChIKeyAFKOIGBOXKHCJI-JRCUGHPRSA-N
XLogP1.75
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.74
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 89050421) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=C(C)[C@@H](CN(C)C(C)=O)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(=O)NC)C2(C)C)C(C)(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is AFKOIGBOXKHCJI-JRCUGHPRSA-N. The full InChI is InChI=1S/C30H47F3N6O6/c1-15(2)19(14-38(10)16(3)40)36-27(45)37-23(28(4,5)6)26(44)39-13-17-20(29(17,7)8)21(39)24(42)35-18(11-12-30(31,32)33)22(41)25(43)34-9/h17-21,23H,1,11-14H2,2-10H3,(H,34,43)(H,35,42)(H2,36,37,45)/t17-,18?,19+,20-,21-,23+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 644.74 g/mol, XLogP of 1.75, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 89050421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).