(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid;2-[(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidin-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide;[methyl(sulfamoyl)amino]methane

C61H73N5O11S2 — CID 159365253

IUPAC(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid;2-[(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidin-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide;[methyl(sulfamoyl)amino]methane
SMILESCN(C)S(=O)(=O)CC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.CN(C)S(N)(=O)=O.O=C(O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N2O5S.C28H29NO4.C2H8N2O2S/c1-32(2)39(36,37)23-29(34)28-21-27(38-20-12-15-24-13-6-3-7-14-24)22-33(28)31(35)30(25-16-8-4-9-17-25)26-18-10-5-11-19-26;30-27(26(22-14-6-2-7-15-22)23-16-8-3-9-17-23)29-20-24(19-25(29)28(31)32)33-18-10-13-21-11-4-1-5-12-21;1-4(2)7(3,5)6/h3-11,13-14,16-19,27-28,30H,12,15,20-23H2,1-2H3;1-9,11-12,14-17,24-26H,10,13,18-20H2,(H,31,32);1-2H3,(H2,3,5,6)/t27-,28-;24-,25-;/m00./s1
InChIKeyLJAUQKXSROKVJY-NILJYJQFSA-N
MW1116.41 g/mol
LogP7.17
Rot. Bonds22

About (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid;2-[(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidin-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide;[methyl(sulfamoyl)amino]methane

(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid;2-[(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidin-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide;[methyl(sulfamoyl)amino]methane (PubChem CID 159365253) has the molecular formula C61H73N5O11S2 and a molecular weight of 1116.41 g/mol. Its IUPAC name is (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid;2-[(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidin-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide;[methyl(sulfamoyl)amino]methane.

Molecular Properties

Compound Name(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid;2-[(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidin-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide;[methyl(sulfamoyl)amino]methane
PubChem CID159365253
Molecular FormulaC61H73N5O11S2
Molecular Weight1116.41 g/mol
Exact Mass1115.47
IUPAC Name(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid;2-[(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidin-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide;[methyl(sulfamoyl)amino]methane
SMILESCN(C)S(=O)(=O)CC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.CN(C)S(N)(=O)=O.O=C(O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N2O5S.C28H29NO4.C2H8N2O2S/c1-32(2)39(36,37)23-29(34)28-21-27(38-20-12-15-24-13-6-3-7-14-24)22-33(28)31(35)30(25-16-8-4-9-17-25)26-18-10-5-11-19-26;30-27(26(22-14-6-2-7-15-22)23-16-8-3-9-17-23)29-20-24(19-25(29)28(31)32)33-18-10-13-21-11-4-1-5-12-21;1-4(2)7(3,5)6/h3-11,13-14,16-19,27-28,30H,12,15,20-23H2,1-2H3;1-9,11-12,14-17,24-26H,10,13,18-20H2,(H,31,32);1-2H3,(H2,3,5,6)/t27-,28-;24-,25-;/m00./s1
InChIKeyLJAUQKXSROKVJY-NILJYJQFSA-N
XLogP7.17
TPSA214.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.41
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid;2-[(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidin-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide;[methyl(sulfamoyl)amino]methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid;2-[(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidin-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide;[methyl(sulfamoyl)amino]methane?
The IUPAC name of (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid;2-[(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidin-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide;[methyl(sulfamoyl)amino]methane (CID 159365253) is (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid;2-[(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidin-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide;[methyl(sulfamoyl)amino]methane.
What is the SMILES notation for (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid;2-[(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidin-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide;[methyl(sulfamoyl)amino]methane?
The canonical SMILES for (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid;2-[(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidin-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide;[methyl(sulfamoyl)amino]methane is CN(C)S(=O)(=O)CC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.CN(C)S(N)(=O)=O.O=C(O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid;2-[(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidin-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide;[methyl(sulfamoyl)amino]methane?
The InChIKey is LJAUQKXSROKVJY-NILJYJQFSA-N. The full InChI is InChI=1S/C31H36N2O5S.C28H29NO4.C2H8N2O2S/c1-32(2)39(36,37)23-29(34)28-21-27(38-20-12-15-24-13-6-3-7-14-24)22-33(28)31(35)30(25-16-8-4-9-17-25)26-18-10-5-11-19-26;30-27(26(22-14-6-2-7-15-22)23-16-8-3-9-17-23)29-20-24(19-25(29)28(31)32)33-18-10-13-21-11-4-1-5-12-21;1-4(2)7(3,5)6/h3-11,13-14,16-19,27-28,30H,12,15,20-23H2,1-2H3;1-9,11-12,14-17,24-26H,10,13,18-20H2,(H,31,32);1-2H3,(H2,3,5,6)/t27-,28-;24-,25-;/m00./s1.
What are the key properties of (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid;2-[(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidin-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide;[methyl(sulfamoyl)amino]methane?
(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid;2-[(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidin-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide;[methyl(sulfamoyl)amino]methane has a molecular weight of 1116.41 g/mol, XLogP of 7.17, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid;2-[(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidin-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide;[methyl(sulfamoyl)amino]methane is sourced from PubChem (CID 159365253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).