methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[[(1R,2R)-2-methylcyclohexyl]methyl]amino]-3-hydroxypropanoate

C26H41FN2O5 — CID 163531548

IUPACmethyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[[(1R,2R)-2-methylcyclohexyl]methyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)N(C[C@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C)C[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C26H41FN2O5/c1-18-8-6-7-9-20(18)15-29(23(17-30)24(31)33-5)16-22(28-25(32)34-26(2,3)4)14-19-10-12-21(27)13-11-19/h10-13,18,20,22-23,30H,6-9,14-17H2,1-5H3,(H,28,32)/t18-,20+,22+,23+/m1/s1
InChIKeyDTKVJJCHYIFBOW-VLSUOOLDSA-N
MW480.62 g/mol
LogP3.92
Rot. Bonds10

About methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[[(1R,2R)-2-methylcyclohexyl]methyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[[(1R,2R)-2-methylcyclohexyl]methyl]amino]-3-hydroxypropanoate (PubChem CID 163531548) has the molecular formula C26H41FN2O5 and a molecular weight of 480.62 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[[(1R,2R)-2-methylcyclohexyl]methyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[[(1R,2R)-2-methylcyclohexyl]methyl]amino]-3-hydroxypropanoate
PubChem CID163531548
Molecular FormulaC26H41FN2O5
Molecular Weight480.62 g/mol
Exact Mass480.30
IUPAC Namemethyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[[(1R,2R)-2-methylcyclohexyl]methyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)N(C[C@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C)C[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C26H41FN2O5/c1-18-8-6-7-9-20(18)15-29(23(17-30)24(31)33-5)16-22(28-25(32)34-26(2,3)4)14-19-10-12-21(27)13-11-19/h10-13,18,20,22-23,30H,6-9,14-17H2,1-5H3,(H,28,32)/t18-,20+,22+,23+/m1/s1
InChIKeyDTKVJJCHYIFBOW-VLSUOOLDSA-N
XLogP3.92
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[[(1R,2R)-2-methylcyclohexyl]methyl]amino]-3-hydroxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[[(1R,2R)-2-methylcyclohexyl]methyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[[(1R,2R)-2-methylcyclohexyl]methyl]amino]-3-hydroxypropanoate (CID 163531548) is methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[[(1R,2R)-2-methylcyclohexyl]methyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[[(1R,2R)-2-methylcyclohexyl]methyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[[(1R,2R)-2-methylcyclohexyl]methyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)N(C[C@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C)C[C@@H]1CCCC[C@H]1C.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[[(1R,2R)-2-methylcyclohexyl]methyl]amino]-3-hydroxypropanoate?
The InChIKey is DTKVJJCHYIFBOW-VLSUOOLDSA-N. The full InChI is InChI=1S/C26H41FN2O5/c1-18-8-6-7-9-20(18)15-29(23(17-30)24(31)33-5)16-22(28-25(32)34-26(2,3)4)14-19-10-12-21(27)13-11-19/h10-13,18,20,22-23,30H,6-9,14-17H2,1-5H3,(H,28,32)/t18-,20+,22+,23+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[[(1R,2R)-2-methylcyclohexyl]methyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[[(1R,2R)-2-methylcyclohexyl]methyl]amino]-3-hydroxypropanoate has a molecular weight of 480.62 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[[(1R,2R)-2-methylcyclohexyl]methyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 163531548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).