N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-4'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-cyclobutane]-1'-carboxamide

C34H46N4O5 — CID 86575656

IUPACN-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-4'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-cyclobutane]-1'-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)NC1CCCCC1)C(=O)C1CC2(c3ccccc32)C1C(=O)NC(C(=O)C(=O)NC1CC1)C1CCC1
InChIInChI=1S/C34H46N4O5/c1-33(2,3)29(38-32(43)36-20-12-5-4-6-13-20)27(39)22-18-34(23-14-7-8-15-24(23)34)25(22)30(41)37-26(19-10-9-11-19)28(40)31(42)35-21-16-17-21/h7-8,14-15,19-22,25-26,29H,4-6,9-13,16-18H2,1-3H3,(H,35,42)(H,37,41)(H2,36,38,43)/t22?,25?,26?,29-/m1/s1
InChIKeyIDHAUCUEEKRNMN-CGNOTVKESA-N
MW590.77 g/mol
LogP3.67
Rot. Bonds10

About N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-4'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-cyclobutane]-1'-carboxamide

N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-4'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-cyclobutane]-1'-carboxamide (PubChem CID 86575656) has the molecular formula C34H46N4O5 and a molecular weight of 590.77 g/mol. Its IUPAC name is N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-4'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-cyclobutane]-1'-carboxamide.

Molecular Properties

Compound NameN-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-4'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-cyclobutane]-1'-carboxamide
PubChem CID86575656
Molecular FormulaC34H46N4O5
Molecular Weight590.77 g/mol
Exact Mass590.35
IUPAC NameN-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-4'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-cyclobutane]-1'-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)NC1CCCCC1)C(=O)C1CC2(c3ccccc32)C1C(=O)NC(C(=O)C(=O)NC1CC1)C1CCC1
InChIInChI=1S/C34H46N4O5/c1-33(2,3)29(38-32(43)36-20-12-5-4-6-13-20)27(39)22-18-34(23-14-7-8-15-24(23)34)25(22)30(41)37-26(19-10-9-11-19)28(40)31(42)35-21-16-17-21/h7-8,14-15,19-22,25-26,29H,4-6,9-13,16-18H2,1-3H3,(H,35,42)(H,37,41)(H2,36,38,43)/t22?,25?,26?,29-/m1/s1
InChIKeyIDHAUCUEEKRNMN-CGNOTVKESA-N
XLogP3.67
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.77
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-4'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-cyclobutane]-1'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-4'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-cyclobutane]-1'-carboxamide?
The IUPAC name of N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-4'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-cyclobutane]-1'-carboxamide (CID 86575656) is N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-4'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-cyclobutane]-1'-carboxamide.
What is the SMILES notation for N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-4'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-cyclobutane]-1'-carboxamide?
The canonical SMILES for N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-4'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-cyclobutane]-1'-carboxamide is CC(C)(C)[C@H](NC(=O)NC1CCCCC1)C(=O)C1CC2(c3ccccc32)C1C(=O)NC(C(=O)C(=O)NC1CC1)C1CCC1.
What is the InChIKey of N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-4'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-cyclobutane]-1'-carboxamide?
The InChIKey is IDHAUCUEEKRNMN-CGNOTVKESA-N. The full InChI is InChI=1S/C34H46N4O5/c1-33(2,3)29(38-32(43)36-20-12-5-4-6-13-20)27(39)22-18-34(23-14-7-8-15-24(23)34)25(22)30(41)37-26(19-10-9-11-19)28(40)31(42)35-21-16-17-21/h7-8,14-15,19-22,25-26,29H,4-6,9-13,16-18H2,1-3H3,(H,35,42)(H,37,41)(H2,36,38,43)/t22?,25?,26?,29-/m1/s1.
What are the key properties of N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-4'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-cyclobutane]-1'-carboxamide?
N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-4'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-cyclobutane]-1'-carboxamide has a molecular weight of 590.77 g/mol, XLogP of 3.67, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-4'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-cyclobutane]-1'-carboxamide is sourced from PubChem (CID 86575656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).