1-N-[(2S,3S)-1-(3,5-difluorophenyl)-5-[(3-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C37H44F2N4O4 — CID 10168395

IUPAC1-N-[(2S,3S)-1-(3,5-difluorophenyl)-5-[(3-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CCNCc2cccc(CC)c2)cc(-c2ncco2)c1
InChIInChI=1S/C37H44F2N4O4/c1-4-13-43(14-5-2)37(46)30-21-28(20-29(22-30)36-41-12-15-47-36)35(45)42-33(19-27-17-31(38)23-32(39)18-27)34(44)10-11-40-24-26-9-7-8-25(6-3)16-26/h7-9,12,15-18,20-23,33-34,40,44H,4-6,10-11,13-14,19,24H2,1-3H3,(H,42,45)/t33-,34-/m0/s1
InChIKeyTVOBJNNGDUFXGT-HEVIKAOCSA-N
MW646.78 g/mol
LogP6.33
Rot. Bonds17

About 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-5-[(3-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3S)-1-(3,5-difluorophenyl)-5-[(3-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 10168395) has the molecular formula C37H44F2N4O4 and a molecular weight of 646.78 g/mol. Its IUPAC name is 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-5-[(3-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3S)-1-(3,5-difluorophenyl)-5-[(3-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID10168395
Molecular FormulaC37H44F2N4O4
Molecular Weight646.78 g/mol
Exact Mass646.33
IUPAC Name1-N-[(2S,3S)-1-(3,5-difluorophenyl)-5-[(3-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CCNCc2cccc(CC)c2)cc(-c2ncco2)c1
InChIInChI=1S/C37H44F2N4O4/c1-4-13-43(14-5-2)37(46)30-21-28(20-29(22-30)36-41-12-15-47-36)35(45)42-33(19-27-17-31(38)23-32(39)18-27)34(44)10-11-40-24-26-9-7-8-25(6-3)16-26/h7-9,12,15-18,20-23,33-34,40,44H,4-6,10-11,13-14,19,24H2,1-3H3,(H,42,45)/t33-,34-/m0/s1
InChIKeyTVOBJNNGDUFXGT-HEVIKAOCSA-N
XLogP6.33
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.78
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-5-[(3-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-5-[(3-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 10168395) is 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-5-[(3-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-5-[(3-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-5-[(3-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CCNCc2cccc(CC)c2)cc(-c2ncco2)c1.
What is the InChIKey of 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-5-[(3-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is TVOBJNNGDUFXGT-HEVIKAOCSA-N. The full InChI is InChI=1S/C37H44F2N4O4/c1-4-13-43(14-5-2)37(46)30-21-28(20-29(22-30)36-41-12-15-47-36)35(45)42-33(19-27-17-31(38)23-32(39)18-27)34(44)10-11-40-24-26-9-7-8-25(6-3)16-26/h7-9,12,15-18,20-23,33-34,40,44H,4-6,10-11,13-14,19,24H2,1-3H3,(H,42,45)/t33-,34-/m0/s1.
What are the key properties of 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-5-[(3-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3S)-1-(3,5-difluorophenyl)-5-[(3-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 646.78 g/mol, XLogP of 6.33, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-5-[(3-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10168395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).