(1S,2S,5R)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C34H55N5O7S — CID 46885928

IUPAC(1S,2S,5R)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@H]2[C@@H](CN1C(=O)[C@@H](NC(=O)NC1([C@H]3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C34H55N5O7S/c1-8-14-22(26(40)29(42)35-18-9-2)36-28(41)25-24-21(33(24,6)7)20-39(25)30(43)27(32(3,4)5)37-31(44)38-34(16-11-10-12-17-34)23-15-13-19-47(23,45)46/h9,21-25,27H,2,8,10-20H2,1,3-7H3,(H,35,42)(H,36,41)(H2,37,38,44)/t21-,22?,23-,24-,25+,27-/m1/s1
InChIKeyNWLPEROWFSNJHL-FMKIPTGRSA-N
MW677.91 g/mol
LogP2.62
Rot. Bonds12

About (1S,2S,5R)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 46885928) has the molecular formula C34H55N5O7S and a molecular weight of 677.91 g/mol. Its IUPAC name is (1S,2S,5R)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,5R)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID46885928
Molecular FormulaC34H55N5O7S
Molecular Weight677.91 g/mol
Exact Mass677.38
IUPAC Name(1S,2S,5R)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@H]2[C@@H](CN1C(=O)[C@@H](NC(=O)NC1([C@H]3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C34H55N5O7S/c1-8-14-22(26(40)29(42)35-18-9-2)36-28(41)25-24-21(33(24,6)7)20-39(25)30(43)27(32(3,4)5)37-31(44)38-34(16-11-10-12-17-34)23-15-13-19-47(23,45)46/h9,21-25,27H,2,8,10-20H2,1,3-7H3,(H,35,42)(H,36,41)(H2,37,38,44)/t21-,22?,23-,24-,25+,27-/m1/s1
InChIKeyNWLPEROWFSNJHL-FMKIPTGRSA-N
XLogP2.62
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.91
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,5R)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1S,2S,5R)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 46885928) is (1S,2S,5R)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1S,2S,5R)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1S,2S,5R)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@H]2[C@@H](CN1C(=O)[C@@H](NC(=O)NC1([C@H]3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.
What is the InChIKey of (1S,2S,5R)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is NWLPEROWFSNJHL-FMKIPTGRSA-N. The full InChI is InChI=1S/C34H55N5O7S/c1-8-14-22(26(40)29(42)35-18-9-2)36-28(41)25-24-21(33(24,6)7)20-39(25)30(43)27(32(3,4)5)37-31(44)38-34(16-11-10-12-17-34)23-15-13-19-47(23,45)46/h9,21-25,27H,2,8,10-20H2,1,3-7H3,(H,35,42)(H,36,41)(H2,37,38,44)/t21-,22?,23-,24-,25+,27-/m1/s1.
What are the key properties of (1S,2S,5R)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1S,2S,5R)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 677.91 g/mol, XLogP of 2.62, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 46885928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).