N-[(1S)-1-cyclopropylethyl]-2-[(3R)-6-(methylcarbamoylamino)spiro[1,2-dihydroindene-3,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-6'-yl]-N-[(4-methylphenyl)methyl]acetamide

C28H34N4O4 — CID 118958268

IUPACN-[(1S)-1-cyclopropylethyl]-2-[(3R)-6-(methylcarbamoylamino)spiro[1,2-dihydroindene-3,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-6'-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCNC(=O)Nc1ccc2c(c1)CC[C@@]21OC2OC1N2CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C1CC1
InChIInChI=1S/C28H34N4O4/c1-17-4-6-19(7-5-17)15-31(18(2)20-8-9-20)24(33)16-32-25-28(36-27(32)35-25)13-12-21-14-22(10-11-23(21)28)30-26(34)29-3/h4-7,10-11,14,18,20,25,27H,8-9,12-13,15-16H2,1-3H3,(H2,29,30,34)/t18-,25?,27?,28+/m0/s1
InChIKeyLTWDEBIZDJSSRE-VIIIUEBPSA-N
MW490.60 g/mol
LogP3.69
Rot. Bonds7

About N-[(1S)-1-cyclopropylethyl]-2-[(3R)-6-(methylcarbamoylamino)spiro[1,2-dihydroindene-3,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-6'-yl]-N-[(4-methylphenyl)methyl]acetamide

N-[(1S)-1-cyclopropylethyl]-2-[(3R)-6-(methylcarbamoylamino)spiro[1,2-dihydroindene-3,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-6'-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 118958268) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is N-[(1S)-1-cyclopropylethyl]-2-[(3R)-6-(methylcarbamoylamino)spiro[1,2-dihydroindene-3,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-6'-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclopropylethyl]-2-[(3R)-6-(methylcarbamoylamino)spiro[1,2-dihydroindene-3,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-6'-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID118958268
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC NameN-[(1S)-1-cyclopropylethyl]-2-[(3R)-6-(methylcarbamoylamino)spiro[1,2-dihydroindene-3,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-6'-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCNC(=O)Nc1ccc2c(c1)CC[C@@]21OC2OC1N2CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C1CC1
InChIInChI=1S/C28H34N4O4/c1-17-4-6-19(7-5-17)15-31(18(2)20-8-9-20)24(33)16-32-25-28(36-27(32)35-25)13-12-21-14-22(10-11-23(21)28)30-26(34)29-3/h4-7,10-11,14,18,20,25,27H,8-9,12-13,15-16H2,1-3H3,(H2,29,30,34)/t18-,25?,27?,28+/m0/s1
InChIKeyLTWDEBIZDJSSRE-VIIIUEBPSA-N
XLogP3.69
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]propanoic acid
CID 118958794
N-(1-cyclopropylethyl)-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 135203853
N-[3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]phenyl]propanamide
CID 118958695
(2S)-2-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]-4-methylpentanamide
CID 118958262
5-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]pentanoic acid
CID 118958741
N-(1-cyclopropylethyl)-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide
CID 135204592
N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-N-[(4-fluorophenyl)methyl]-2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide
CID 118957994
[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 118958397
(2R)-2-amino-N-[3-[2-[[(1S)-1-cyclopropylethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]propanamide
CID 118958233
(2R)-2-amino-2-cyclopropyl-N-[3-[2-[[(1S)-1-cyclopropylethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]acetamide
CID 118958317
tert-butyl 3-[1-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]ethyl]azetidine-1-carboxylate
CID 118957142
N-(1-cyclopropylethyl)-2-[7-(ethylcarbamoylamino)-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 135203968

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopropylethyl]-2-[(3R)-6-(methylcarbamoylamino)spiro[1,2-dihydroindene-3,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-6'-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of N-[(1S)-1-cyclopropylethyl]-2-[(3R)-6-(methylcarbamoylamino)spiro[1,2-dihydroindene-3,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-6'-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 118958268) is N-[(1S)-1-cyclopropylethyl]-2-[(3R)-6-(methylcarbamoylamino)spiro[1,2-dihydroindene-3,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-6'-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for N-[(1S)-1-cyclopropylethyl]-2-[(3R)-6-(methylcarbamoylamino)spiro[1,2-dihydroindene-3,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-6'-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for N-[(1S)-1-cyclopropylethyl]-2-[(3R)-6-(methylcarbamoylamino)spiro[1,2-dihydroindene-3,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-6'-yl]-N-[(4-methylphenyl)methyl]acetamide is CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC2OC1N2CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C1CC1.
What is the InChIKey of N-[(1S)-1-cyclopropylethyl]-2-[(3R)-6-(methylcarbamoylamino)spiro[1,2-dihydroindene-3,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-6'-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is LTWDEBIZDJSSRE-VIIIUEBPSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-17-4-6-19(7-5-17)15-31(18(2)20-8-9-20)24(33)16-32-25-28(36-27(32)35-25)13-12-21-14-22(10-11-23(21)28)30-26(34)29-3/h4-7,10-11,14,18,20,25,27H,8-9,12-13,15-16H2,1-3H3,(H2,29,30,34)/t18-,25?,27?,28+/m0/s1.
What are the key properties of N-[(1S)-1-cyclopropylethyl]-2-[(3R)-6-(methylcarbamoylamino)spiro[1,2-dihydroindene-3,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-6'-yl]-N-[(4-methylphenyl)methyl]acetamide?
N-[(1S)-1-cyclopropylethyl]-2-[(3R)-6-(methylcarbamoylamino)spiro[1,2-dihydroindene-3,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-6'-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 490.60 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopropylethyl]-2-[(3R)-6-(methylcarbamoylamino)spiro[1,2-dihydroindene-3,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-6'-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 118958268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).