tert-butyl (1R,2S,3S)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate

C35H43NO4 — CID 11763272

IUPACtert-butyl (1R,2S,3S)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1c2ccccc2[C@@H](CC(=O)OC(C)(C)C)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C35H43NO4/c1-24(26-18-12-9-13-19-26)36(23-25-16-10-8-11-17-25)32-28-21-15-14-20-27(28)29(22-30(37)39-34(2,3)4)31(32)33(38)40-35(5,6)7/h8-21,24,29,31-32H,22-23H2,1-7H3/t24-,29+,31-,32-/m0/s1
InChIKeyYFGICVKIQMIHFZ-VQDFVOCOSA-N
MW541.73 g/mol
LogP7.78
Rot. Bonds8

About tert-butyl (1R,2S,3S)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate

tert-butyl (1R,2S,3S)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 11763272) has the molecular formula C35H43NO4 and a molecular weight of 541.73 g/mol. Its IUPAC name is tert-butyl (1R,2S,3S)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,3S)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID11763272
Molecular FormulaC35H43NO4
Molecular Weight541.73 g/mol
Exact Mass541.32
IUPAC Nametert-butyl (1R,2S,3S)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1c2ccccc2[C@@H](CC(=O)OC(C)(C)C)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C35H43NO4/c1-24(26-18-12-9-13-19-26)36(23-25-16-10-8-11-17-25)32-28-21-15-14-20-27(28)29(22-30(37)39-34(2,3)4)31(32)33(38)40-35(5,6)7/h8-21,24,29,31-32H,22-23H2,1-7H3/t24-,29+,31-,32-/m0/s1
InChIKeyYFGICVKIQMIHFZ-VQDFVOCOSA-N
XLogP7.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.73
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,2S,3S)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate with MolForge

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Related Compounds

trans-tert-butyl (1S,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 140502070
cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 10385071
tert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate
CID 11280853
tert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate
CID 11164899
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784
ditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate
CID 11784922
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736616
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate
CID 11089968
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615
tert-butyl (1S,2S,5R)-2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 102278739
tert-butyl 3-[benzyl(1-phenylethyl)amino]-3-(5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
CID 102433112
tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate
CID 135405833

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,3S)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (1R,2S,3S)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate (CID 11763272) is tert-butyl (1R,2S,3S)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,3S)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,3S)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1c2ccccc2[C@@H](CC(=O)OC(C)(C)C)[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,2S,3S)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is YFGICVKIQMIHFZ-VQDFVOCOSA-N. The full InChI is InChI=1S/C35H43NO4/c1-24(26-18-12-9-13-19-26)36(23-25-16-10-8-11-17-25)32-28-21-15-14-20-27(28)29(22-30(37)39-34(2,3)4)31(32)33(38)40-35(5,6)7/h8-21,24,29,31-32H,22-23H2,1-7H3/t24-,29+,31-,32-/m0/s1.
What are the key properties of tert-butyl (1R,2S,3S)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate?
tert-butyl (1R,2S,3S)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 541.73 g/mol, XLogP of 7.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,3S)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 11763272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).