1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C32H40F2N4O5S2 — CID 46888944

IUPAC1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-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]2CN(S(=O)(=O)c3cccs3)CCN2)c1
InChIInChI=1S/C32H40F2N4O5S2/c1-4-9-37(10-5-2)32(41)24-14-21(3)13-23(18-24)31(40)36-27(17-22-15-25(33)19-26(34)16-22)30(39)28-20-38(11-8-35-28)45(42,43)29-7-6-12-44-29/h6-7,12-16,18-19,27-28,30,35,39H,4-5,8-11,17,20H2,1-3H3,(H,36,40)/t27-,28+,30-/m0/s1
InChIKeyHPXTWKXHCWYIII-LXQNXJGFSA-N
MW662.82 g/mol
LogP3.96
Rot. Bonds13

About 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 46888944) has the molecular formula C32H40F2N4O5S2 and a molecular weight of 662.82 g/mol. Its IUPAC name is 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID46888944
Molecular FormulaC32H40F2N4O5S2
Molecular Weight662.82 g/mol
Exact Mass662.24
IUPAC Name1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-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]2CN(S(=O)(=O)c3cccs3)CCN2)c1
InChIInChI=1S/C32H40F2N4O5S2/c1-4-9-37(10-5-2)32(41)24-14-21(3)13-23(18-24)31(40)36-27(17-22-15-25(33)19-26(34)16-22)30(39)28-20-38(11-8-35-28)45(42,43)29-7-6-12-44-29/h6-7,12-16,18-19,27-28,30,35,39H,4-5,8-11,17,20H2,1-3H3,(H,36,40)/t27-,28+,30-/m0/s1
InChIKeyHPXTWKXHCWYIII-LXQNXJGFSA-N
XLogP3.96
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.82
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-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-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 46888944) is 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-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]2CN(S(=O)(=O)c3cccs3)CCN2)c1.
What is the InChIKey of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is HPXTWKXHCWYIII-LXQNXJGFSA-N. The full InChI is InChI=1S/C32H40F2N4O5S2/c1-4-9-37(10-5-2)32(41)24-14-21(3)13-23(18-24)31(40)36-27(17-22-15-25(33)19-26(34)16-22)30(39)28-20-38(11-8-35-28)45(42,43)29-7-6-12-44-29/h6-7,12-16,18-19,27-28,30,35,39H,4-5,8-11,17,20H2,1-3H3,(H,36,40)/t27-,28+,30-/m0/s1.
What are the key properties of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 662.82 g/mol, XLogP of 3.96, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 46888944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).