1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C37H46F2N4O5 — CID 45270645

IUPAC1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESC=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(C(=O)N(CCC)CCC)c1
InChIInChI=1S/C37H46F2N4O5/c1-6-12-43(13-7-2)37(46)30-20-28(25(4)42-48-14-8-3)19-29(21-30)36(45)41-34(18-27-15-31(38)22-32(39)16-27)35(44)24-40-23-26-10-9-11-33(17-26)47-5/h8-11,15-17,19-22,34-35,40,44H,3,6-7,12-14,18,23-24H2,1-2,4-5H3,(H,41,45)/b42-25-/t34-,35+/m0/s1
InChIKeyQEBHUOACLHWAEG-IVSHIFORSA-N
MW664.79 g/mol
LogP5.65
Rot. Bonds19

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]-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-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 45270645) has the molecular formula C37H46F2N4O5 and a molecular weight of 664.79 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]-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-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID45270645
Molecular FormulaC37H46F2N4O5
Molecular Weight664.79 g/mol
Exact Mass664.34
IUPAC Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESC=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(C(=O)N(CCC)CCC)c1
InChIInChI=1S/C37H46F2N4O5/c1-6-12-43(13-7-2)37(46)30-20-28(25(4)42-48-14-8-3)19-29(21-30)36(45)41-34(18-27-15-31(38)22-32(39)16-27)35(44)24-40-23-26-10-9-11-33(17-26)47-5/h8-11,15-17,19-22,34-35,40,44H,3,6-7,12-14,18,23-24H2,1-2,4-5H3,(H,41,45)/b42-25-/t34-,35+/m0/s1
InChIKeyQEBHUOACLHWAEG-IVSHIFORSA-N
XLogP5.65
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.79
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]-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-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 45270645) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]-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-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]-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-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(C(=O)N(CCC)CCC)c1.
What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is QEBHUOACLHWAEG-IVSHIFORSA-N. The full InChI is InChI=1S/C37H46F2N4O5/c1-6-12-43(13-7-2)37(46)30-20-28(25(4)42-48-14-8-3)19-29(21-30)36(45)41-34(18-27-15-31(38)22-32(39)16-27)35(44)24-40-23-26-10-9-11-33(17-26)47-5/h8-11,15-17,19-22,34-35,40,44H,3,6-7,12-14,18,23-24H2,1-2,4-5H3,(H,41,45)/b42-25-/t34-,35+/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-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]-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-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 664.79 g/mol, XLogP of 5.65, 19 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 45270645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).