(2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C33H41N5O8S — CID 16756847

IUPAC(2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3cccc(C)n3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIInChI=1S/C33H41N5O8S/c1-21-13-22(2)31(23(3)14-21)47(43,44)37-28(32(40)41)17-35-30(39)20-45-27-15-26(16-34-29-12-8-9-24(4)36-29)38(18-27)33(42)46-19-25-10-6-5-7-11-25/h5-14,26-28,37H,15-20H2,1-4H3,(H,34,36)(H,35,39)(H,40,41)/t26-,27+,28-/m0/s1
InChIKeyBNEDPHPIEQKOBX-IARZGTGTSA-N
MW667.79 g/mol
LogP3.07
Rot. Bonds14

About (2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 16756847) has the molecular formula C33H41N5O8S and a molecular weight of 667.79 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID16756847
Molecular FormulaC33H41N5O8S
Molecular Weight667.79 g/mol
Exact Mass667.27
IUPAC Name(2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3cccc(C)n3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIInChI=1S/C33H41N5O8S/c1-21-13-22(2)31(23(3)14-21)47(43,44)37-28(32(40)41)17-35-30(39)20-45-27-15-26(16-34-29-12-8-9-24(4)36-29)38(18-27)33(42)46-19-25-10-6-5-7-11-25/h5-14,26-28,37H,15-20H2,1-4H3,(H,34,36)(H,35,39)(H,40,41)/t26-,27+,28-/m0/s1
InChIKeyBNEDPHPIEQKOBX-IARZGTGTSA-N
XLogP3.07
TPSA176.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.79
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 16756847) is (2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3cccc(C)n3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is BNEDPHPIEQKOBX-IARZGTGTSA-N. The full InChI is InChI=1S/C33H41N5O8S/c1-21-13-22(2)31(23(3)14-21)47(43,44)37-28(32(40)41)17-35-30(39)20-45-27-15-26(16-34-29-12-8-9-24(4)36-29)38(18-27)33(42)46-19-25-10-6-5-7-11-25/h5-14,26-28,37H,15-20H2,1-4H3,(H,34,36)(H,35,39)(H,40,41)/t26-,27+,28-/m0/s1.
What are the key properties of (2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 667.79 g/mol, XLogP of 3.07, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-[(3R,5S)-5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 16756847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).