1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(oxan-4-yloxy)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C31H42F2N2O6 — CID 10312112

IUPAC1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(oxan-4-yloxy)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)[C@@H](O)COC2CCOCC2)c1
InChIInChI=1S/C31H42F2N2O6/c1-4-8-35(9-5-2)31(39)23-13-20(3)12-22(17-23)30(38)34-27(16-21-14-24(32)18-25(33)15-21)29(37)28(36)19-41-26-6-10-40-11-7-26/h12-15,17-18,26-29,36-37H,4-11,16,19H2,1-3H3,(H,34,38)/t27-,28-,29+/m0/s1
InChIKeyWWIAFMPKANREMX-YTCPBCGMSA-N
MW576.68 g/mol
LogP3.79
Rot. Bonds14

About 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(oxan-4-yloxy)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(oxan-4-yloxy)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 10312112) has the molecular formula C31H42F2N2O6 and a molecular weight of 576.68 g/mol. Its IUPAC name is 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(oxan-4-yloxy)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(oxan-4-yloxy)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID10312112
Molecular FormulaC31H42F2N2O6
Molecular Weight576.68 g/mol
Exact Mass576.30
IUPAC Name1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(oxan-4-yloxy)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)[C@@H](O)COC2CCOCC2)c1
InChIInChI=1S/C31H42F2N2O6/c1-4-8-35(9-5-2)31(39)23-13-20(3)12-22(17-23)30(38)34-27(16-21-14-24(32)18-25(33)15-21)29(37)28(36)19-41-26-6-10-40-11-7-26/h12-15,17-18,26-29,36-37H,4-11,16,19H2,1-3H3,(H,34,38)/t27-,28-,29+/m0/s1
InChIKeyWWIAFMPKANREMX-YTCPBCGMSA-N
XLogP3.79
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(oxan-4-yloxy)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(oxan-4-yloxy)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(oxan-4-yloxy)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 10312112) is 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(oxan-4-yloxy)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(oxan-4-yloxy)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(oxan-4-yloxy)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)[C@@H](O)COC2CCOCC2)c1.
What is the InChIKey of 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(oxan-4-yloxy)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is WWIAFMPKANREMX-YTCPBCGMSA-N. The full InChI is InChI=1S/C31H42F2N2O6/c1-4-8-35(9-5-2)31(39)23-13-20(3)12-22(17-23)30(38)34-27(16-21-14-24(32)18-25(33)15-21)29(37)28(36)19-41-26-6-10-40-11-7-26/h12-15,17-18,26-29,36-37H,4-11,16,19H2,1-3H3,(H,34,38)/t27-,28-,29+/m0/s1.
What are the key properties of 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(oxan-4-yloxy)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(oxan-4-yloxy)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 576.68 g/mol, XLogP of 3.79, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(oxan-4-yloxy)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10312112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).