tert-butyl (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-methylamino]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate

C33H45ClN2O5 — CID 146630375

About tert-butyl (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-methylamino]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate

tert-butyl (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-methylamino]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate (PubChem CID 146630375) has the molecular formula C33H45ClN2O5 and a molecular weight of 585.19 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-methylamino]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-methylamino]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate
• PubChem CID: 146630375
• Molecular Formula: C33H45ClN2O5
• Molecular Weight: 585.19 g/mol
• Exact Mass: 584.30
• IUPAC Name: tert-butyl (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-methylamino]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate
• SMILES: CN(C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)OC(C)(C)C)C(=O)[C@@H](CC(=O)OC(C)(C)C)[C@@H]1CCc2ccccc21
• InChI: InChI=1S/C33H45ClN2O5/c1-32(2,3)40-29(37)20-28(27-18-15-23-11-9-10-12-26(23)27)30(38)35(7)21-25(19-22-13-16-24(34)17-14-22)36(8)31(39)41-33(4,5)6/h9-14,16-17,25,27-28H,15,18-21H2,1-8H3/t25-,27-,28+/m1/s1
• InChIKey: QFWNQVQPEMNNBF-KZQOYIJHSA-N
• XLogP: 6.65
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.19
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-methylamino]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-methylamino]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate (CID 146630375) is tert-butyl (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-methylamino]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-methylamino]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-methylamino]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate is CN(C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)OC(C)(C)C)C(=O)[C@@H](CC(=O)OC(C)(C)C)[C@@H]1CCc2ccccc21.

What is the InChIKey of tert-butyl (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-methylamino]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate?

The InChIKey is QFWNQVQPEMNNBF-KZQOYIJHSA-N. The full InChI is InChI=1S/C33H45ClN2O5/c1-32(2,3)40-29(37)20-28(27-18-15-23-11-9-10-12-26(23)27)30(38)35(7)21-25(19-22-13-16-24(34)17-14-22)36(8)31(39)41-33(4,5)6/h9-14,16-17,25,27-28H,15,18-21H2,1-8H3/t25-,27-,28+/m1/s1.

What are the key properties of tert-butyl (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-methylamino]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate?

tert-butyl (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-methylamino]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate has a molecular weight of 585.19 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-methylamino]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate is sourced from PubChem (CID 146630375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).