(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C30H43N5O7S — CID 11721442

IUPAC(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-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](CNc3ccccn3)N(C(=O)CC(C)(C)C)C2)C(=O)O)c(C)c1
InChIInChI=1S/C30H43N5O7S/c1-19-11-20(2)28(21(3)12-19)43(40,41)34-24(29(38)39)16-33-26(36)18-42-23-13-22(15-32-25-9-7-8-10-31-25)35(17-23)27(37)14-30(4,5)6/h7-12,22-24,34H,13-18H2,1-6H3,(H,31,32)(H,33,36)(H,38,39)/t22-,23+,24-/m0/s1
InChIKeyPJJWGMOYKFOUPO-VXNXHJTFSA-N
MW617.77 g/mol
LogP2.39
Rot. Bonds13

About (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 11721442) has the molecular formula C30H43N5O7S and a molecular weight of 617.77 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID11721442
Molecular FormulaC30H43N5O7S
Molecular Weight617.77 g/mol
Exact Mass617.29
IUPAC Name(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-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](CNc3ccccn3)N(C(=O)CC(C)(C)C)C2)C(=O)O)c(C)c1
InChIInChI=1S/C30H43N5O7S/c1-19-11-20(2)28(21(3)12-19)43(40,41)34-24(29(38)39)16-33-26(36)18-42-23-13-22(15-32-25-9-7-8-10-31-25)35(17-23)27(37)14-30(4,5)6/h7-12,22-24,34H,13-18H2,1-6H3,(H,31,32)(H,33,36)(H,38,39)/t22-,23+,24-/m0/s1
InChIKeyPJJWGMOYKFOUPO-VXNXHJTFSA-N
XLogP2.39
TPSA167.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.77
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-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

Related Compounds

(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 16756956
(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 11399588
(2S)-3-[[2-[(3R,5S)-1-(3-phenylpropanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 11534748
(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 11613998
(2S)-3-[[2-[(3R,5S)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 11627754
(2S)-3-[[2-[(3R,5S)-1-(3-phenylpropyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 11671832
(2S)-3-[[2-[(3R,5S)-1-methoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 11699824
(2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 16756502
2S,3R,5S-4-{[2-carboxy-2-(2,4,6-trimethylbenzenesulfonylamino)ethylcarbamoyl]methoxy}-2-[(4-chloropyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid benzyl ester
CID 16756503
(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
2S,4R,20S-4-[(2-benzenesulfonylamino-2-carboxy-ethylcarbamoyl)-methoxy]-2-(pyridin-2-ylaminomethyl)-pyrrolidine-1-carboxylic acid benzyl ester
CID 16756849
(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
CID 16756955

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 11721442) is (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-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](CNc3ccccn3)N(C(=O)CC(C)(C)C)C2)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is PJJWGMOYKFOUPO-VXNXHJTFSA-N. The full InChI is InChI=1S/C30H43N5O7S/c1-19-11-20(2)28(21(3)12-19)43(40,41)34-24(29(38)39)16-33-26(36)18-42-23-13-22(15-32-25-9-7-8-10-31-25)35(17-23)27(37)14-30(4,5)6/h7-12,22-24,34H,13-18H2,1-6H3,(H,31,32)(H,33,36)(H,38,39)/t22-,23+,24-/m0/s1.
What are the key properties of (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 617.77 g/mol, XLogP of 2.39, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 11721442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).