(1R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptane-2-carboxamide

C27H45N5O6 — CID 23647815

IUPAC(1R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptane-2-carboxamide
SMILESCC(C)(C)NC(=O)NC(C(=O)N1C[C@@H]2OC(C)(C)[C@@H]2C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C
InChIInChI=1S/C27H45N5O6/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-16-17(27(7,8)38-16)18(32)22(35)29-15(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15?,16-,17-,18?,20?/m0/s1
InChIKeyQBKKORBCMJHZCV-NTVNOBCSSA-N
MW535.69 g/mol
LogP1.23
Rot. Bonds8

About (1R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptane-2-carboxamide

(1R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptane-2-carboxamide (PubChem CID 23647815) has the molecular formula C27H45N5O6 and a molecular weight of 535.69 g/mol. Its IUPAC name is (1R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptane-2-carboxamide
PubChem CID23647815
Molecular FormulaC27H45N5O6
Molecular Weight535.69 g/mol
Exact Mass535.34
IUPAC Name(1R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptane-2-carboxamide
SMILESCC(C)(C)NC(=O)NC(C(=O)N1C[C@@H]2OC(C)(C)[C@@H]2C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C
InChIInChI=1S/C27H45N5O6/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-16-17(27(7,8)38-16)18(32)22(35)29-15(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15?,16-,17-,18?,20?/m0/s1
InChIKeyQBKKORBCMJHZCV-NTVNOBCSSA-N
XLogP1.23
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptane-2-carboxamide?
The IUPAC name of (1R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptane-2-carboxamide (CID 23647815) is (1R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptane-2-carboxamide.
What is the SMILES notation for (1R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptane-2-carboxamide?
The canonical SMILES for (1R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptane-2-carboxamide is CC(C)(C)NC(=O)NC(C(=O)N1C[C@@H]2OC(C)(C)[C@@H]2C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C.
What is the InChIKey of (1R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptane-2-carboxamide?
The InChIKey is QBKKORBCMJHZCV-NTVNOBCSSA-N. The full InChI is InChI=1S/C27H45N5O6/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-16-17(27(7,8)38-16)18(32)22(35)29-15(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15?,16-,17-,18?,20?/m0/s1.
What are the key properties of (1R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptane-2-carboxamide?
(1R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptane-2-carboxamide has a molecular weight of 535.69 g/mol, XLogP of 1.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]heptane-2-carboxamide is sourced from PubChem (CID 23647815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).