methyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate

C29H25N3O5 — CID 160524535

IUPACmethyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate
SMILESCOC(=O)[C@H](CC1=CCc2ccccc21)NC(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H25N3O5/c1-37-28(35)25(17-21-16-15-20-11-5-6-12-22(20)21)30-29(36)31(18-19-9-3-2-4-10-19)32-26(33)23-13-7-8-14-24(23)27(32)34/h2-14,16,25H,15,17-18H2,1H3,(H,30,36)/t25-/m0/s1
InChIKeyQUSGJWVDIOIGFL-VWLOTQADSA-N
MW495.54 g/mol
LogP3.98
Rot. Bonds7

About methyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate

methyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate (PubChem CID 160524535) has the molecular formula C29H25N3O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is methyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate
PubChem CID160524535
Molecular FormulaC29H25N3O5
Molecular Weight495.54 g/mol
Exact Mass495.18
IUPAC Namemethyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate
SMILESCOC(=O)[C@H](CC1=CCc2ccccc21)NC(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H25N3O5/c1-37-28(35)25(17-21-16-15-20-11-5-6-12-22(20)21)30-29(36)31(18-19-9-3-2-4-10-19)32-26(33)23-13-7-8-14-24(23)27(32)34/h2-14,16,25H,15,17-18H2,1H3,(H,30,36)/t25-/m0/s1
InChIKeyQUSGJWVDIOIGFL-VWLOTQADSA-N
XLogP3.98
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(1,3-dioxoisoindol-2-yl)-[(2-ethylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoate
CID 155720631
methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate
CID 155279531
methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 155279616
methyl 5-[[amino(anilino)methylidene]amino]-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]pentanoate
CID 155281305
tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate
CID 155279533
methyl (2R)-2-amino-3-(3H-inden-1-yl)propanoate
CID 58249638
tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate
CID 155282679
benzyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 10548187
methyl (2S)-1-[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidine-2-carboxylate
CID 155279562
(3S)-3-(1,3-dioxoisoindol-2-yl)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 165366864
S-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate
CID 155280964
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate (CID 160524535) is methyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate is COC(=O)[C@H](CC1=CCc2ccccc21)NC(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate?
The InChIKey is QUSGJWVDIOIGFL-VWLOTQADSA-N. The full InChI is InChI=1S/C29H25N3O5/c1-37-28(35)25(17-21-16-15-20-11-5-6-12-22(20)21)30-29(36)31(18-19-9-3-2-4-10-19)32-26(33)23-13-7-8-14-24(23)27(32)34/h2-14,16,25H,15,17-18H2,1H3,(H,30,36)/t25-/m0/s1.
What are the key properties of methyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate?
methyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate has a molecular weight of 495.54 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate is sourced from PubChem (CID 160524535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).