(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C36H56N6O7 — CID 25232176

IUPAC(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)C3CC3C1=O)C(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C36H56N6O7/c1-11-13-14-22(26(43)29(45)37-15-12-2)38-28(44)25-24-21(36(24,9)10)17-41(25)32(48)27(35(6,7)8)40-33(49)39-23(34(3,4)5)18-42-30(46)19-16-20(19)31(42)47/h12,19-25,27H,2,11,13-18H2,1,3-10H3,(H,37,45)(H,38,44)(H2,39,40,49)/t19?,20?,21-,22?,23-,24-,25-,27+/m0/s1
InChIKeyPFROGQFDWBNJNE-FOZWRIAXSA-N
MW684.88 g/mol
LogP2.15
Rot. Bonds14

About (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 25232176) has the molecular formula C36H56N6O7 and a molecular weight of 684.88 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID25232176
Molecular FormulaC36H56N6O7
Molecular Weight684.88 g/mol
Exact Mass684.42
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)C3CC3C1=O)C(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C36H56N6O7/c1-11-13-14-22(26(43)29(45)37-15-12-2)38-28(44)25-24-21(36(24,9)10)17-41(25)32(48)27(35(6,7)8)40-33(49)39-23(34(3,4)5)18-42-30(46)19-16-20(19)31(42)47/h12,19-25,27H,2,11,13-18H2,1,3-10H3,(H,37,45)(H,38,44)(H2,39,40,49)/t19?,20?,21-,22?,23-,24-,25-,27+/m0/s1
InChIKeyPFROGQFDWBNJNE-FOZWRIAXSA-N
XLogP2.15
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.88
LogP ≤ 52.15
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 25232176) is (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)C3CC3C1=O)C(C)(C)C)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is PFROGQFDWBNJNE-FOZWRIAXSA-N. The full InChI is InChI=1S/C36H56N6O7/c1-11-13-14-22(26(43)29(45)37-15-12-2)38-28(44)25-24-21(36(24,9)10)17-41(25)32(48)27(35(6,7)8)40-33(49)39-23(34(3,4)5)18-42-30(46)19-16-20(19)31(42)47/h12,19-25,27H,2,11,13-18H2,1,3-10H3,(H,37,45)(H,38,44)(H2,39,40,49)/t19?,20?,21-,22?,23-,24-,25-,27+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 684.88 g/mol, XLogP of 2.15, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 25232176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).