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

C33H41N5O8S — CID 58916215

IUPAC(2S)-3-[[2-[(3R,5S)-5-[[(5-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)OCc2ccccc2)nc1
InChIInChI=1S/C33H41N5O8S/c1-21-10-11-29(34-15-21)35-16-26-14-27(18-38(26)33(42)46-19-25-8-6-5-7-9-25)45-20-30(39)36-17-28(32(40)41)37-47(43,44)31-23(3)12-22(2)13-24(31)4/h5-13,15,26-28,37H,14,16-20H2,1-4H3,(H,34,35)(H,36,39)(H,40,41)/t26-,27+,28-/m0/s1
InChIKeyQTQXYHLNMWADHV-IARZGTGTSA-N
MW667.79 g/mol
LogP3.07
Rot. Bonds14

About (2S)-3-[[2-[(3R,5S)-5-[[(5-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-[[(5-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 58916215) has the molecular formula C33H41N5O8S and a molecular weight of 667.79 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-5-[[(5-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-[[(5-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID58916215
Molecular FormulaC33H41N5O8S
Molecular Weight667.79 g/mol
Exact Mass667.27
IUPAC Name(2S)-3-[[2-[(3R,5S)-5-[[(5-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)OCc2ccccc2)nc1
InChIInChI=1S/C33H41N5O8S/c1-21-10-11-29(34-15-21)35-16-26-14-27(18-38(26)33(42)46-19-25-8-6-5-7-9-25)45-20-30(39)36-17-28(32(40)41)37-47(43,44)31-23(3)12-22(2)13-24(31)4/h5-13,15,26-28,37H,14,16-20H2,1-4H3,(H,34,35)(H,36,39)(H,40,41)/t26-,27+,28-/m0/s1
InChIKeyQTQXYHLNMWADHV-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-[[(5-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-[[(5-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-[[(5-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 58916215) is (2S)-3-[[2-[(3R,5S)-5-[[(5-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-[[(5-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-[[(5-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1ccc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)OCc2ccccc2)nc1.
What is the InChIKey of (2S)-3-[[2-[(3R,5S)-5-[[(5-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is QTQXYHLNMWADHV-IARZGTGTSA-N. The full InChI is InChI=1S/C33H41N5O8S/c1-21-10-11-29(34-15-21)35-16-26-14-27(18-38(26)33(42)46-19-25-8-6-5-7-9-25)45-20-30(39)36-17-28(32(40)41)37-47(43,44)31-23(3)12-22(2)13-24(31)4/h5-13,15,26-28,37H,14,16-20H2,1-4H3,(H,34,35)(H,36,39)(H,40,41)/t26-,27+,28-/m0/s1.
What are the key properties of (2S)-3-[[2-[(3R,5S)-5-[[(5-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-[[(5-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-[[(5-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 58916215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).