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

C32H38ClN5O8S — CID 16756503

IUPAC(2S)-3-[[2-[(3R,5S)-5-[[(4-chloro-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](CNc3cc(Cl)ccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIInChI=1S/C32H38ClN5O8S/c1-20-11-21(2)30(22(3)12-20)47(43,44)37-27(31(40)41)16-36-29(39)19-45-26-14-25(15-35-28-13-24(33)9-10-34-28)38(17-26)32(42)46-18-23-7-5-4-6-8-23/h4-13,25-27,37H,14-19H2,1-3H3,(H,34,35)(H,36,39)(H,40,41)/t25-,26+,27-/m0/s1
InChIKeyDLORZJRWPLTLNY-VJGNERBWSA-N
MW688.20 g/mol
LogP3.42
Rot. Bonds14

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

(2S)-3-[[2-[(3R,5S)-5-[[(4-chloro-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 16756503) has the molecular formula C32H38ClN5O8S and a molecular weight of 688.20 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-5-[[(4-chloro-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-[[(4-chloro-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID16756503
Molecular FormulaC32H38ClN5O8S
Molecular Weight688.20 g/mol
Exact Mass687.21
IUPAC Name(2S)-3-[[2-[(3R,5S)-5-[[(4-chloro-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](CNc3cc(Cl)ccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIInChI=1S/C32H38ClN5O8S/c1-20-11-21(2)30(22(3)12-20)47(43,44)37-27(31(40)41)16-36-29(39)19-45-26-14-25(15-35-28-13-24(33)9-10-34-28)38(17-26)32(42)46-18-23-7-5-4-6-8-23/h4-13,25-27,37H,14-19H2,1-3H3,(H,34,35)(H,36,39)(H,40,41)/t25-,26+,27-/m0/s1
InChIKeyDLORZJRWPLTLNY-VJGNERBWSA-N
XLogP3.42
TPSA176.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.20
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(3R,5S)-5-[[(4-chloro-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-[[(4-chloro-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 16756503) is (2S)-3-[[2-[(3R,5S)-5-[[(4-chloro-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-[[(4-chloro-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-[[(4-chloro-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](CNc3cc(Cl)ccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-3-[[2-[(3R,5S)-5-[[(4-chloro-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is DLORZJRWPLTLNY-VJGNERBWSA-N. The full InChI is InChI=1S/C32H38ClN5O8S/c1-20-11-21(2)30(22(3)12-20)47(43,44)37-27(31(40)41)16-36-29(39)19-45-26-14-25(15-35-28-13-24(33)9-10-34-28)38(17-26)32(42)46-18-23-7-5-4-6-8-23/h4-13,25-27,37H,14-19H2,1-3H3,(H,34,35)(H,36,39)(H,40,41)/t25-,26+,27-/m0/s1.
What are the key properties of (2S)-3-[[2-[(3R,5S)-5-[[(4-chloro-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[[2-[(3R,5S)-5-[[(4-chloro-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 688.20 g/mol, XLogP of 3.42, 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-[[(4-chloro-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 16756503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).