(2S)-1-[(2S)-2-[benzylsulfonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C26H39N3O7S — CID 70051876

IUPAC(2S)-1-[(2S)-2-[benzylsulfonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N(CC1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H39N3O7S/c1-19(23(30)28-14-8-11-22(28)24(31)32)29(37(34,35)18-21-9-6-5-7-10-21)17-20-12-15-27(16-13-20)25(33)36-26(2,3)4/h5-7,9-10,19-20,22H,8,11-18H2,1-4H3,(H,31,32)/t19-,22-/m0/s1
InChIKeyFBLXJMWLAJBSMX-UGKGYDQZSA-N
MW537.68 g/mol
LogP2.93
Rot. Bonds8

About (2S)-1-[(2S)-2-[benzylsulfonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[benzylsulfonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70051876) has the molecular formula C26H39N3O7S and a molecular weight of 537.68 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[benzylsulfonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[benzylsulfonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID70051876
Molecular FormulaC26H39N3O7S
Molecular Weight537.68 g/mol
Exact Mass537.25
IUPAC Name(2S)-1-[(2S)-2-[benzylsulfonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N(CC1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H39N3O7S/c1-19(23(30)28-14-8-11-22(28)24(31)32)29(37(34,35)18-21-9-6-5-7-10-21)17-20-12-15-27(16-13-20)25(33)36-26(2,3)4/h5-7,9-10,19-20,22H,8,11-18H2,1-4H3,(H,31,32)/t19-,22-/m0/s1
InChIKeyFBLXJMWLAJBSMX-UGKGYDQZSA-N
XLogP2.93
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-2-[benzylsulfonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroethylsulfonyl)amino]methyl]piperidine-1-carboxylate
CID 54565111
1-[2-(benzylsulfonylamino)-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 77389350
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 4892293
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate
CID 166066093
tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 110677872
(2S)-1-[(2S,3R)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 40825828
(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 86700986
(2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54428617
methyl 2-amino-3-phenylpropanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175474800
(2S)-1-[(2S)-2-(N-benzylsulfonylanilino)propanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
CID 54043279
1-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186053

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[benzylsulfonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[benzylsulfonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 70051876) is (2S)-1-[(2S)-2-[benzylsulfonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[benzylsulfonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[benzylsulfonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N(CC1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-[benzylsulfonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FBLXJMWLAJBSMX-UGKGYDQZSA-N. The full InChI is InChI=1S/C26H39N3O7S/c1-19(23(30)28-14-8-11-22(28)24(31)32)29(37(34,35)18-21-9-6-5-7-10-21)17-20-12-15-27(16-13-20)25(33)36-26(2,3)4/h5-7,9-10,19-20,22H,8,11-18H2,1-4H3,(H,31,32)/t19-,22-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[benzylsulfonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[benzylsulfonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 537.68 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[benzylsulfonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70051876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).