(1R,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C25H41N5O5 — CID 23647806

IUPAC(1R,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(C(=O)C(N)=O)C1CC1)C2(C)C)C(C)(C)C
InChIInChI=1S/C25H41N5O5/c1-23(2,3)18(28-22(35)29-24(4,5)6)21(34)30-11-13-14(25(13,7)8)16(30)20(33)27-15(12-9-10-12)17(31)19(26)32/h12-16,18H,9-11H2,1-8H3,(H2,26,32)(H,27,33)(H2,28,29,35)/t13-,14-,15?,16?,18?/m0/s1
InChIKeyJPHRUHASJNNYHD-RSOWUBFDSA-N
MW491.63 g/mol
LogP0.93
Rot. Bonds7

About (1R,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 23647806) has the molecular formula C25H41N5O5 and a molecular weight of 491.63 g/mol. Its IUPAC name is (1R,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID23647806
Molecular FormulaC25H41N5O5
Molecular Weight491.63 g/mol
Exact Mass491.31
IUPAC Name(1R,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(C(=O)C(N)=O)C1CC1)C2(C)C)C(C)(C)C
InChIInChI=1S/C25H41N5O5/c1-23(2,3)18(28-22(35)29-24(4,5)6)21(34)30-11-13-14(25(13,7)8)16(30)20(33)27-15(12-9-10-12)17(31)19(26)32/h12-16,18H,9-11H2,1-8H3,(H2,26,32)(H,27,33)(H2,28,29,35)/t13-,14-,15?,16?,18?/m0/s1
InChIKeyJPHRUHASJNNYHD-RSOWUBFDSA-N
XLogP0.93
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 23647806) is (1R,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(C(=O)C(N)=O)C1CC1)C2(C)C)C(C)(C)C.
What is the InChIKey of (1R,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is JPHRUHASJNNYHD-RSOWUBFDSA-N. The full InChI is InChI=1S/C25H41N5O5/c1-23(2,3)18(28-22(35)29-24(4,5)6)21(34)30-11-13-14(25(13,7)8)16(30)20(33)27-15(12-9-10-12)17(31)19(26)32/h12-16,18H,9-11H2,1-8H3,(H2,26,32)(H,27,33)(H2,28,29,35)/t13-,14-,15?,16?,18?/m0/s1.
What are the key properties of (1R,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 491.63 g/mol, XLogP of 0.93, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 23647806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).