1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-phenoxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C38H43F2N3O5 — CID 45272385

IUPAC1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-phenoxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(Oc2ccccc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIInChI=1S/C38H43F2N3O5/c1-4-14-43(15-5-2)38(46)29-20-28(21-34(22-29)48-32-11-7-6-8-12-32)37(45)42-35(19-27-16-30(39)23-31(40)17-27)36(44)25-41-24-26-10-9-13-33(18-26)47-3/h6-13,16-18,20-23,35-36,41,44H,4-5,14-15,19,24-25H2,1-3H3,(H,42,45)/t35-,36+/m0/s1
InChIKeyQLIXSLLHXFBBJS-MPQUPPDSSA-N
MW659.77 g/mol
LogP6.52
Rot. Bonds17

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-phenoxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-phenoxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 45272385) has the molecular formula C38H43F2N3O5 and a molecular weight of 659.77 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-phenoxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-phenoxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID45272385
Molecular FormulaC38H43F2N3O5
Molecular Weight659.77 g/mol
Exact Mass659.32
IUPAC Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-phenoxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(Oc2ccccc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIInChI=1S/C38H43F2N3O5/c1-4-14-43(15-5-2)38(46)29-20-28(21-34(22-29)48-32-11-7-6-8-12-32)37(45)42-35(19-27-16-30(39)23-31(40)17-27)36(44)25-41-24-26-10-9-13-33(18-26)47-3/h6-13,16-18,20-23,35-36,41,44H,4-5,14-15,19,24-25H2,1-3H3,(H,42,45)/t35-,36+/m0/s1
InChIKeyQLIXSLLHXFBBJS-MPQUPPDSSA-N
XLogP6.52
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.77
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-phenoxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-phenoxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 45272385) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-phenoxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-phenoxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-phenoxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(Oc2ccccc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1.
What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-phenoxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is QLIXSLLHXFBBJS-MPQUPPDSSA-N. The full InChI is InChI=1S/C38H43F2N3O5/c1-4-14-43(15-5-2)38(46)29-20-28(21-34(22-29)48-32-11-7-6-8-12-32)37(45)42-35(19-27-16-30(39)23-31(40)17-27)36(44)25-41-24-26-10-9-13-33(18-26)47-3/h6-13,16-18,20-23,35-36,41,44H,4-5,14-15,19,24-25H2,1-3H3,(H,42,45)/t35-,36+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-phenoxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-phenoxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 659.77 g/mol, XLogP of 6.52, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-phenoxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 45272385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).