N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-1'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide

C35H49N5O5 — CID 72543928

IUPACN-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-1'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)NC1CCCCC1)C(=O)N1CC2(Cc3ccccc3C2)C1C(=O)NC(C(=O)C(=O)NC1CC1)C1CCC1
InChIInChI=1S/C35H49N5O5/c1-34(2,3)28(39-33(45)37-24-14-5-4-6-15-24)32(44)40-20-35(18-22-10-7-8-11-23(22)19-35)29(40)31(43)38-26(21-12-9-13-21)27(41)30(42)36-25-16-17-25/h7-8,10-11,21,24-26,28-29H,4-6,9,12-20H2,1-3H3,(H,36,42)(H,38,43)(H2,37,39,45)/t26?,28-,29?/m1/s1
InChIKeyCRXFIFRWJUQBOW-CGCOGMFASA-N
MW619.81 g/mol
LogP3.16
Rot. Bonds9

About N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-1'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide

N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-1'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide (PubChem CID 72543928) has the molecular formula C35H49N5O5 and a molecular weight of 619.81 g/mol. Its IUPAC name is N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-1'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide.

Molecular Properties

Compound NameN-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-1'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide
PubChem CID72543928
Molecular FormulaC35H49N5O5
Molecular Weight619.81 g/mol
Exact Mass619.37
IUPAC NameN-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-1'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)NC1CCCCC1)C(=O)N1CC2(Cc3ccccc3C2)C1C(=O)NC(C(=O)C(=O)NC1CC1)C1CCC1
InChIInChI=1S/C35H49N5O5/c1-34(2,3)28(39-33(45)37-24-14-5-4-6-15-24)32(44)40-20-35(18-22-10-7-8-11-23(22)19-35)29(40)31(43)38-26(21-12-9-13-21)27(41)30(42)36-25-16-17-25/h7-8,10-11,21,24-26,28-29H,4-6,9,12-20H2,1-3H3,(H,36,42)(H,38,43)(H2,37,39,45)/t26?,28-,29?/m1/s1
InChIKeyCRXFIFRWJUQBOW-CGCOGMFASA-N
XLogP3.16
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.81
LogP ≤ 53.16
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]-1'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide with MolForge

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Related Compounds

1'-[(2S)-2-(cyclopentylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide
CID 72544162
1'-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide
CID 72547509
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
(2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 61196717
2-(cyclobutylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 62416183
1-(1-cyclohexyl-2-oxo-2-phenylethyl)-3-[1-(2-formyl-4-propan-2-ylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 143361374
(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyclopentyl-3-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,3-dioxopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58807848
N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-3,3-dimethylazetidine-2-carboxamide
CID 123351294
1-cyclohexyl-3-(2,2,5-trimethyl-4-oxohexan-3-yl)urea
CID 143418831
(5S,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 58332046
benzyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
CID 71067245
1-cyclohexyl-3-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]urea
CID 92881427

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-1'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide?
The IUPAC name of N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-1'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide (CID 72543928) is N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-1'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide.
What is the SMILES notation for N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-1'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide?
The canonical SMILES for N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-1'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide is CC(C)(C)[C@H](NC(=O)NC1CCCCC1)C(=O)N1CC2(Cc3ccccc3C2)C1C(=O)NC(C(=O)C(=O)NC1CC1)C1CCC1.
What is the InChIKey of N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-1'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide?
The InChIKey is CRXFIFRWJUQBOW-CGCOGMFASA-N. The full InChI is InChI=1S/C35H49N5O5/c1-34(2,3)28(39-33(45)37-24-14-5-4-6-15-24)32(44)40-20-35(18-22-10-7-8-11-23(22)19-35)29(40)31(43)38-26(21-12-9-13-21)27(41)30(42)36-25-16-17-25/h7-8,10-11,21,24-26,28-29H,4-6,9,12-20H2,1-3H3,(H,36,42)(H,38,43)(H2,37,39,45)/t26?,28-,29?/m1/s1.
What are the key properties of N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-1'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide?
N-[1-cyclobutyl-3-(cyclopropylamino)-2,3-dioxopropyl]-1'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide has a molecular weight of 619.81 g/mol, XLogP of 3.16, 9 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]-1'-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]spiro[1,3-dihydroindene-2,3'-azetidine]-2'-carboxamide is sourced from PubChem (CID 72543928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).