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

C38H42F3N3O5 — CID 45271476

IUPAC1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-(4-fluorophenoxy)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(Oc2ccc(F)cc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIInChI=1S/C38H42F3N3O5/c1-4-13-44(14-5-2)38(47)28-19-27(20-34(21-28)49-32-11-9-29(39)10-12-32)37(46)43-35(18-26-15-30(40)22-31(41)16-26)36(45)24-42-23-25-7-6-8-33(17-25)48-3/h6-12,15-17,19-22,35-36,42,45H,4-5,13-14,18,23-24H2,1-3H3,(H,43,46)/t35-,36+/m0/s1
InChIKeyJETJWGUSWYCCER-MPQUPPDSSA-N
MW677.76 g/mol
LogP6.66
Rot. Bonds17

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-(4-fluorophenoxy)-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-(4-fluorophenoxy)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 45271476) has the molecular formula C38H42F3N3O5 and a molecular weight of 677.76 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-(4-fluorophenoxy)-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-(4-fluorophenoxy)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID45271476
Molecular FormulaC38H42F3N3O5
Molecular Weight677.76 g/mol
Exact Mass677.31
IUPAC Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-(4-fluorophenoxy)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(Oc2ccc(F)cc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIInChI=1S/C38H42F3N3O5/c1-4-13-44(14-5-2)38(47)28-19-27(20-34(21-28)49-32-11-9-29(39)10-12-32)37(46)43-35(18-26-15-30(40)22-31(41)16-26)36(45)24-42-23-25-7-6-8-33(17-25)48-3/h6-12,15-17,19-22,35-36,42,45H,4-5,13-14,18,23-24H2,1-3H3,(H,43,46)/t35-,36+/m0/s1
InChIKeyJETJWGUSWYCCER-MPQUPPDSSA-N
XLogP6.66
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.76
LogP ≤ 56.66
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-(4-fluorophenoxy)-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-(4-fluorophenoxy)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 45271476) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-(4-fluorophenoxy)-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-(4-fluorophenoxy)-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-(4-fluorophenoxy)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(Oc2ccc(F)cc2)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-(4-fluorophenoxy)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is JETJWGUSWYCCER-MPQUPPDSSA-N. The full InChI is InChI=1S/C38H42F3N3O5/c1-4-13-44(14-5-2)38(47)28-19-27(20-34(21-28)49-32-11-9-29(39)10-12-32)37(46)43-35(18-26-15-30(40)22-31(41)16-26)36(45)24-42-23-25-7-6-8-33(17-25)48-3/h6-12,15-17,19-22,35-36,42,45H,4-5,13-14,18,23-24H2,1-3H3,(H,43,46)/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-(4-fluorophenoxy)-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-(4-fluorophenoxy)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 677.76 g/mol, XLogP of 6.66, 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-(4-fluorophenoxy)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 45271476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).