(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C29H43F3N6O6 — CID 89244294

IUPAC(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](C(=C)C)C(N)=O)C(C)(C)C)C2(C)C
InChIInChI=1S/C29H43F3N6O6/c1-9-12-34-24(42)20(39)16(10-11-29(30,31)32)35-23(41)19-17-15(28(17,7)8)13-38(19)25(43)21(27(4,5)6)37-26(44)36-18(14(2)3)22(33)40/h9,15-19,21H,1-2,10-13H2,3-8H3,(H2,33,40)(H,34,42)(H,35,41)(H2,36,37,44)/t15-,16?,17-,18-,19-,21+/m0/s1
InChIKeyAUBGPRFWAFLSJZ-VFXXLZJKSA-N
MW628.69 g/mol
LogP1.31
Rot. Bonds13

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 89244294) has the molecular formula C29H43F3N6O6 and a molecular weight of 628.69 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID89244294
Molecular FormulaC29H43F3N6O6
Molecular Weight628.69 g/mol
Exact Mass628.32
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](C(=C)C)C(N)=O)C(C)(C)C)C2(C)C
InChIInChI=1S/C29H43F3N6O6/c1-9-12-34-24(42)20(39)16(10-11-29(30,31)32)35-23(41)19-17-15(28(17,7)8)13-38(19)25(43)21(27(4,5)6)37-26(44)36-18(14(2)3)22(33)40/h9,15-19,21H,1-2,10-13H2,3-8H3,(H2,33,40)(H,34,42)(H,35,41)(H2,36,37,44)/t15-,16?,17-,18-,19-,21+/m0/s1
InChIKeyAUBGPRFWAFLSJZ-VFXXLZJKSA-N
XLogP1.31
TPSA179.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.69
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-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-[[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 89244294) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](C(=C)C)C(N)=O)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is AUBGPRFWAFLSJZ-VFXXLZJKSA-N. The full InChI is InChI=1S/C29H43F3N6O6/c1-9-12-34-24(42)20(39)16(10-11-29(30,31)32)35-23(41)19-17-15(28(17,7)8)13-38(19)25(43)21(27(4,5)6)37-26(44)36-18(14(2)3)22(33)40/h9,15-19,21H,1-2,10-13H2,3-8H3,(H2,33,40)(H,34,42)(H,35,41)(H2,36,37,44)/t15-,16?,17-,18-,19-,21+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 628.69 g/mol, XLogP of 1.31, 13 rotatable bonds, 5 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-amino-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 89244294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).