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

C37H62N6O6 — CID 46225553

IUPAC(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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)N[C@@H](CN1CCC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C37H62N6O6/c1-13-15-23(28(45)31(47)38-17-14-2)39-30(46)27-26-22(37(26,11)12)20-43(27)32(48)29(35(6,7)8)41-33(49)40-24(34(3,4)5)21-42-18-16-36(9,10)19-25(42)44/h14,22-24,26-27,29H,2,13,15-21H2,1,3-12H3,(H,38,47)(H,39,46)(H2,40,41,49)/t22-,23?,24-,26-,27-,29+/m0/s1
InChIKeyLOCGYPPKKYGQLD-OCGLHVNKSA-N
MW686.94 g/mol
LogP3.40
Rot. Bonds13

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

(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 46225553) has the molecular formula C37H62N6O6 and a molecular weight of 686.94 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-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-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID46225553
Molecular FormulaC37H62N6O6
Molecular Weight686.94 g/mol
Exact Mass686.47
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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)N[C@@H](CN1CCC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C37H62N6O6/c1-13-15-23(28(45)31(47)38-17-14-2)39-30(46)27-26-22(37(26,11)12)20-43(27)32(48)29(35(6,7)8)41-33(49)40-24(34(3,4)5)21-42-18-16-36(9,10)19-25(42)44/h14,22-24,26-27,29H,2,13,15-21H2,1,3-12H3,(H,38,47)(H,39,46)(H2,40,41,49)/t22-,23?,24-,26-,27-,29+/m0/s1
InChIKeyLOCGYPPKKYGQLD-OCGLHVNKSA-N
XLogP3.40
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.94
LogP ≤ 53.40
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'}

Analyze (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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 (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-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-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 46225553) is (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-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-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-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-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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)N[C@@H](CN1CCC(C)(C)CC1=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-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is LOCGYPPKKYGQLD-OCGLHVNKSA-N. The full InChI is InChI=1S/C37H62N6O6/c1-13-15-23(28(45)31(47)38-17-14-2)39-30(46)27-26-22(37(26,11)12)20-43(27)32(48)29(35(6,7)8)41-33(49)40-24(34(3,4)5)21-42-18-16-36(9,10)19-25(42)44/h14,22-24,26-27,29H,2,13,15-21H2,1,3-12H3,(H,38,47)(H,39,46)(H2,40,41,49)/t22-,23?,24-,26-,27-,29+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 686.94 g/mol, XLogP of 3.40, 13 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-[[(2R)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 46225553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).