methyl (2S)-2-[cyclohexylmethyl-[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate

C25H39FN2O5 — CID 142222735

IUPACmethyl (2S)-2-[cyclohexylmethyl-[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)N(CC1CCCCC1)C[C@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H39FN2O5/c1-25(2,3)33-24(31)27-21(14-18-10-12-20(26)13-11-18)16-28(22(17-29)23(30)32-4)15-19-8-6-5-7-9-19/h10-13,19,21-22,29H,5-9,14-17H2,1-4H3,(H,27,31)/t21-,22-/m0/s1
InChIKeyMPUZNIZDFYNBGH-VXKWHMMOSA-N
MW466.59 g/mol
LogP3.68
Rot. Bonds10

About methyl (2S)-2-[cyclohexylmethyl-[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[cyclohexylmethyl-[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate (PubChem CID 142222735) has the molecular formula C25H39FN2O5 and a molecular weight of 466.59 g/mol. Its IUPAC name is methyl (2S)-2-[cyclohexylmethyl-[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[cyclohexylmethyl-[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate
PubChem CID142222735
Molecular FormulaC25H39FN2O5
Molecular Weight466.59 g/mol
Exact Mass466.28
IUPAC Namemethyl (2S)-2-[cyclohexylmethyl-[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)N(CC1CCCCC1)C[C@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H39FN2O5/c1-25(2,3)33-24(31)27-21(14-18-10-12-20(26)13-11-18)16-28(22(17-29)23(30)32-4)15-19-8-6-5-7-9-19/h10-13,19,21-22,29H,5-9,14-17H2,1-4H3,(H,27,31)/t21-,22-/m0/s1
InChIKeyMPUZNIZDFYNBGH-VXKWHMMOSA-N
XLogP3.68
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[cyclohexylmethyl-[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[cyclohexylmethyl-[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate (CID 142222735) is methyl (2S)-2-[cyclohexylmethyl-[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[cyclohexylmethyl-[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[cyclohexylmethyl-[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)N(CC1CCCCC1)C[C@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[cyclohexylmethyl-[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate?
The InChIKey is MPUZNIZDFYNBGH-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H39FN2O5/c1-25(2,3)33-24(31)27-21(14-18-10-12-20(26)13-11-18)16-28(22(17-29)23(30)32-4)15-19-8-6-5-7-9-19/h10-13,19,21-22,29H,5-9,14-17H2,1-4H3,(H,27,31)/t21-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[cyclohexylmethyl-[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[cyclohexylmethyl-[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate has a molecular weight of 466.59 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[cyclohexylmethyl-[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 142222735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).