(2S,4R)-1-[(2R)-2-(cyclopentyloxycarbonylamino)-2-formyl-3,3-dimethylbutyl]-4-[[2-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid

C26H34N4O6S — CID 163707041

IUPAC(2S,4R)-1-[(2R)-2-(cyclopentyloxycarbonylamino)-2-formyl-3,3-dimethylbutyl]-4-[[2-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@](C=O)(CN1C[C@H](Oc2ccnc(-c3nccs3)c2)C[C@H]1C(=O)O)NC(=O)OC1CCCC1
InChIInChI=1S/C26H34N4O6S/c1-25(2,3)26(16-31,29-24(34)36-17-6-4-5-7-17)15-30-14-19(13-21(30)23(32)33)35-18-8-9-27-20(12-18)22-28-10-11-37-22/h8-12,16-17,19,21H,4-7,13-15H2,1-3H3,(H,29,34)(H,32,33)/t19-,21+,26-/m1/s1
InChIKeyKFYXFDBVRSBOII-BNIKKZEQSA-N
MW530.65 g/mol
LogP3.76
Rot. Bonds9

About (2S,4R)-1-[(2R)-2-(cyclopentyloxycarbonylamino)-2-formyl-3,3-dimethylbutyl]-4-[[2-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2R)-2-(cyclopentyloxycarbonylamino)-2-formyl-3,3-dimethylbutyl]-4-[[2-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (PubChem CID 163707041) has the molecular formula C26H34N4O6S and a molecular weight of 530.65 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-(cyclopentyloxycarbonylamino)-2-formyl-3,3-dimethylbutyl]-4-[[2-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-(cyclopentyloxycarbonylamino)-2-formyl-3,3-dimethylbutyl]-4-[[2-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
PubChem CID163707041
Molecular FormulaC26H34N4O6S
Molecular Weight530.65 g/mol
Exact Mass530.22
IUPAC Name(2S,4R)-1-[(2R)-2-(cyclopentyloxycarbonylamino)-2-formyl-3,3-dimethylbutyl]-4-[[2-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@](C=O)(CN1C[C@H](Oc2ccnc(-c3nccs3)c2)C[C@H]1C(=O)O)NC(=O)OC1CCCC1
InChIInChI=1S/C26H34N4O6S/c1-25(2,3)26(16-31,29-24(34)36-17-6-4-5-7-17)15-30-14-19(13-21(30)23(32)33)35-18-8-9-27-20(12-18)22-28-10-11-37-22/h8-12,16-17,19,21H,4-7,13-15H2,1-3H3,(H,29,34)(H,32,33)/t19-,21+,26-/m1/s1
InChIKeyKFYXFDBVRSBOII-BNIKKZEQSA-N
XLogP3.76
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-(cyclopentyloxycarbonylamino)-2-formyl-3,3-dimethylbutyl]-4-[[2-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2R)-2-(cyclopentyloxycarbonylamino)-2-formyl-3,3-dimethylbutyl]-4-[[2-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (CID 163707041) is (2S,4R)-1-[(2R)-2-(cyclopentyloxycarbonylamino)-2-formyl-3,3-dimethylbutyl]-4-[[2-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2R)-2-(cyclopentyloxycarbonylamino)-2-formyl-3,3-dimethylbutyl]-4-[[2-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2R)-2-(cyclopentyloxycarbonylamino)-2-formyl-3,3-dimethylbutyl]-4-[[2-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is CC(C)(C)[C@](C=O)(CN1C[C@H](Oc2ccnc(-c3nccs3)c2)C[C@H]1C(=O)O)NC(=O)OC1CCCC1.
What is the InChIKey of (2S,4R)-1-[(2R)-2-(cyclopentyloxycarbonylamino)-2-formyl-3,3-dimethylbutyl]-4-[[2-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The InChIKey is KFYXFDBVRSBOII-BNIKKZEQSA-N. The full InChI is InChI=1S/C26H34N4O6S/c1-25(2,3)26(16-31,29-24(34)36-17-6-4-5-7-17)15-30-14-19(13-21(30)23(32)33)35-18-8-9-27-20(12-18)22-28-10-11-37-22/h8-12,16-17,19,21H,4-7,13-15H2,1-3H3,(H,29,34)(H,32,33)/t19-,21+,26-/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-(cyclopentyloxycarbonylamino)-2-formyl-3,3-dimethylbutyl]-4-[[2-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2R)-2-(cyclopentyloxycarbonylamino)-2-formyl-3,3-dimethylbutyl]-4-[[2-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 530.65 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-(cyclopentyloxycarbonylamino)-2-formyl-3,3-dimethylbutyl]-4-[[2-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163707041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).