1-N-[(3S)-2-amino-3-[(3,5-difluorophenyl)methyl]-1-[(3-ethylphenyl)methoxy]heptan-4-yl]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide

C33H41F2N3O3 — CID 68799771

IUPAC1-N-[(3S)-2-amino-3-[(3,5-difluorophenyl)methyl]-1-[(3-ethylphenyl)methoxy]heptan-4-yl]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide
SMILESCCCC(NC(=O)c1cccc(C(=O)N(C)C)c1)[C@@H](Cc1cc(F)cc(F)c1)C(N)COCc1cccc(CC)c1
InChIInChI=1S/C33H41F2N3O3/c1-5-9-31(37-32(39)25-12-8-13-26(18-25)33(40)38(3)4)29(17-24-15-27(34)19-28(35)16-24)30(36)21-41-20-23-11-7-10-22(6-2)14-23/h7-8,10-16,18-19,29-31H,5-6,9,17,20-21,36H2,1-4H3,(H,37,39)/t29-,30?,31?/m0/s1
InChIKeyAUVGSRPGFZGTCC-LRBNCQHVSA-N
MW565.71 g/mol
LogP5.53
Rot. Bonds14

About 1-N-[(3S)-2-amino-3-[(3,5-difluorophenyl)methyl]-1-[(3-ethylphenyl)methoxy]heptan-4-yl]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide

1-N-[(3S)-2-amino-3-[(3,5-difluorophenyl)methyl]-1-[(3-ethylphenyl)methoxy]heptan-4-yl]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide (PubChem CID 68799771) has the molecular formula C33H41F2N3O3 and a molecular weight of 565.71 g/mol. Its IUPAC name is 1-N-[(3S)-2-amino-3-[(3,5-difluorophenyl)methyl]-1-[(3-ethylphenyl)methoxy]heptan-4-yl]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(3S)-2-amino-3-[(3,5-difluorophenyl)methyl]-1-[(3-ethylphenyl)methoxy]heptan-4-yl]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide
PubChem CID68799771
Molecular FormulaC33H41F2N3O3
Molecular Weight565.71 g/mol
Exact Mass565.31
IUPAC Name1-N-[(3S)-2-amino-3-[(3,5-difluorophenyl)methyl]-1-[(3-ethylphenyl)methoxy]heptan-4-yl]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide
SMILESCCCC(NC(=O)c1cccc(C(=O)N(C)C)c1)[C@@H](Cc1cc(F)cc(F)c1)C(N)COCc1cccc(CC)c1
InChIInChI=1S/C33H41F2N3O3/c1-5-9-31(37-32(39)25-12-8-13-26(18-25)33(40)38(3)4)29(17-24-15-27(34)19-28(35)16-24)30(36)21-41-20-23-11-7-10-22(6-2)14-23/h7-8,10-16,18-19,29-31H,5-6,9,17,20-21,36H2,1-4H3,(H,37,39)/t29-,30?,31?/m0/s1
InChIKeyAUVGSRPGFZGTCC-LRBNCQHVSA-N
XLogP5.53
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S)-2-amino-3-[(3,5-difluorophenyl)methyl]-1-[(3-ethylphenyl)methoxy]heptan-4-yl]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(3S)-2-amino-3-[(3,5-difluorophenyl)methyl]-1-[(3-ethylphenyl)methoxy]heptan-4-yl]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide (CID 68799771) is 1-N-[(3S)-2-amino-3-[(3,5-difluorophenyl)methyl]-1-[(3-ethylphenyl)methoxy]heptan-4-yl]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(3S)-2-amino-3-[(3,5-difluorophenyl)methyl]-1-[(3-ethylphenyl)methoxy]heptan-4-yl]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(3S)-2-amino-3-[(3,5-difluorophenyl)methyl]-1-[(3-ethylphenyl)methoxy]heptan-4-yl]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide is CCCC(NC(=O)c1cccc(C(=O)N(C)C)c1)[C@@H](Cc1cc(F)cc(F)c1)C(N)COCc1cccc(CC)c1.
What is the InChIKey of 1-N-[(3S)-2-amino-3-[(3,5-difluorophenyl)methyl]-1-[(3-ethylphenyl)methoxy]heptan-4-yl]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide?
The InChIKey is AUVGSRPGFZGTCC-LRBNCQHVSA-N. The full InChI is InChI=1S/C33H41F2N3O3/c1-5-9-31(37-32(39)25-12-8-13-26(18-25)33(40)38(3)4)29(17-24-15-27(34)19-28(35)16-24)30(36)21-41-20-23-11-7-10-22(6-2)14-23/h7-8,10-16,18-19,29-31H,5-6,9,17,20-21,36H2,1-4H3,(H,37,39)/t29-,30?,31?/m0/s1.
What are the key properties of 1-N-[(3S)-2-amino-3-[(3,5-difluorophenyl)methyl]-1-[(3-ethylphenyl)methoxy]heptan-4-yl]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide?
1-N-[(3S)-2-amino-3-[(3,5-difluorophenyl)methyl]-1-[(3-ethylphenyl)methoxy]heptan-4-yl]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide has a molecular weight of 565.71 g/mol, XLogP of 5.53, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3S)-2-amino-3-[(3,5-difluorophenyl)methyl]-1-[(3-ethylphenyl)methoxy]heptan-4-yl]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68799771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).