3-N-[(2S)-1-[[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

C33H40FN5O5S — CID 11479212

IUPAC3-N-[(2S)-1-[[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
SMILESC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC1CC1
InChIInChI=1S/C33H40FN5O5S/c1-21(24-10-12-27(34)13-11-24)36-32(41)25-17-26(19-30(18-25)39(3)45(4,43)44)33(42)38-29(16-23-8-6-5-7-9-23)20-35-22(2)31(40)37-28-14-15-28/h5-13,17-19,21-22,28-29,35H,14-16,20H2,1-4H3,(H,36,41)(H,37,40)(H,38,42)/t21-,22+,29+/m1/s1
InChIKeyOKZQHKPYNKHJKC-BXOOBUKZSA-N
MW637.78 g/mol
LogP3.31
Rot. Bonds14

About 3-N-[(2S)-1-[[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

3-N-[(2S)-1-[[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (PubChem CID 11479212) has the molecular formula C33H40FN5O5S and a molecular weight of 637.78 g/mol. Its IUPAC name is 3-N-[(2S)-1-[[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2S)-1-[[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
PubChem CID11479212
Molecular FormulaC33H40FN5O5S
Molecular Weight637.78 g/mol
Exact Mass637.27
IUPAC Name3-N-[(2S)-1-[[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
SMILESC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC1CC1
InChIInChI=1S/C33H40FN5O5S/c1-21(24-10-12-27(34)13-11-24)36-32(41)25-17-26(19-30(18-25)39(3)45(4,43)44)33(42)38-29(16-23-8-6-5-7-9-23)20-35-22(2)31(40)37-28-14-15-28/h5-13,17-19,21-22,28-29,35H,14-16,20H2,1-4H3,(H,36,41)(H,37,40)(H,38,42)/t21-,22+,29+/m1/s1
InChIKeyOKZQHKPYNKHJKC-BXOOBUKZSA-N
XLogP3.31
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.78
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-N-[(2S)-1-[[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-[[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2S)-1-[[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (CID 11479212) is 3-N-[(2S)-1-[[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2S)-1-[[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2S)-1-[[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC1CC1.
What is the InChIKey of 3-N-[(2S)-1-[[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The InChIKey is OKZQHKPYNKHJKC-BXOOBUKZSA-N. The full InChI is InChI=1S/C33H40FN5O5S/c1-21(24-10-12-27(34)13-11-24)36-32(41)25-17-26(19-30(18-25)39(3)45(4,43)44)33(42)38-29(16-23-8-6-5-7-9-23)20-35-22(2)31(40)37-28-14-15-28/h5-13,17-19,21-22,28-29,35H,14-16,20H2,1-4H3,(H,36,41)(H,37,40)(H,38,42)/t21-,22+,29+/m1/s1.
What are the key properties of 3-N-[(2S)-1-[[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
3-N-[(2S)-1-[[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 637.78 g/mol, XLogP of 3.31, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S)-1-[[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 11479212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).