(2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]butane-1,4-dione

C36H42ClN5O5S — CID 58351866

IUPAC(2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]butane-1,4-dione
SMILESNCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)Cc1csc([C@@H]2CCCNC2)n1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C36H42ClN5O5S/c37-26-12-10-23(11-13-26)21-46-28-18-30(42(20-28)33(44)17-27-22-48-36(40-27)25-7-5-15-39-19-25)31(43)16-24(6-3-4-14-38)34(45)35-41-29-8-1-2-9-32(29)47-35/h1-2,8-13,22,24-25,28,30,39H,3-7,14-21,38H2/t24-,25-,28-,30+/m1/s1
InChIKeyQBBHGUWFRBOYPE-MATKXYFRSA-N
MW692.28 g/mol
LogP5.72
Rot. Bonds15

About (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]butane-1,4-dione

(2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]butane-1,4-dione (PubChem CID 58351866) has the molecular formula C36H42ClN5O5S and a molecular weight of 692.28 g/mol. Its IUPAC name is (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]butane-1,4-dione.

Molecular Properties

Compound Name(2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]butane-1,4-dione
PubChem CID58351866
Molecular FormulaC36H42ClN5O5S
Molecular Weight692.28 g/mol
Exact Mass691.26
IUPAC Name(2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]butane-1,4-dione
SMILESNCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)Cc1csc([C@@H]2CCCNC2)n1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C36H42ClN5O5S/c37-26-12-10-23(11-13-26)21-46-28-18-30(42(20-28)33(44)17-27-22-48-36(40-27)25-7-5-15-39-19-25)31(43)16-24(6-3-4-14-38)34(45)35-41-29-8-1-2-9-32(29)47-35/h1-2,8-13,22,24-25,28,30,39H,3-7,14-21,38H2/t24-,25-,28-,30+/m1/s1
InChIKeyQBBHGUWFRBOYPE-MATKXYFRSA-N
XLogP5.72
TPSA140.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.28
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]butane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]butane-1,4-dione?
The IUPAC name of (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]butane-1,4-dione (CID 58351866) is (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]butane-1,4-dione.
What is the SMILES notation for (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]butane-1,4-dione?
The canonical SMILES for (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]butane-1,4-dione is NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)Cc1csc([C@@H]2CCCNC2)n1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]butane-1,4-dione?
The InChIKey is QBBHGUWFRBOYPE-MATKXYFRSA-N. The full InChI is InChI=1S/C36H42ClN5O5S/c37-26-12-10-23(11-13-26)21-46-28-18-30(42(20-28)33(44)17-27-22-48-36(40-27)25-7-5-15-39-19-25)31(43)16-24(6-3-4-14-38)34(45)35-41-29-8-1-2-9-32(29)47-35/h1-2,8-13,22,24-25,28,30,39H,3-7,14-21,38H2/t24-,25-,28-,30+/m1/s1.
What are the key properties of (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]butane-1,4-dione?
(2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]butane-1,4-dione has a molecular weight of 692.28 g/mol, XLogP of 5.72, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]butane-1,4-dione is sourced from PubChem (CID 58351866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).