(2S)-1-[2-[2-[4-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutoxy]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

C33H35FN6O6 — CID 171560197

IUPAC(2S)-1-[2-[2-[4-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutoxy]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1nc(CCOCCCC(=O)N2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)nc2c1oc1ccccc12
InChIInChI=1S/C33H35FN6O6/c34-20-9-10-23-25(19-20)40(33(44)35-23)21-11-15-38(16-12-21)28(41)8-4-17-45-18-13-27-36-29-22-5-1-2-7-26(22)46-30(29)31(37-27)39-14-3-6-24(39)32(42)43/h1-2,5,7,9-10,19,21,24H,3-4,6,8,11-18H2,(H,35,44)(H,42,43)/t24-/m0/s1
InChIKeyVWJXPXQBVPXVKZ-DEOSSOPVSA-N
MW630.68 g/mol
LogP4.41
Rot. Bonds10

About (2S)-1-[2-[2-[4-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutoxy]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[2-[4-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutoxy]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 171560197) has the molecular formula C33H35FN6O6 and a molecular weight of 630.68 g/mol. Its IUPAC name is (2S)-1-[2-[2-[4-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutoxy]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[2-[4-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutoxy]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID171560197
Molecular FormulaC33H35FN6O6
Molecular Weight630.68 g/mol
Exact Mass630.26
IUPAC Name(2S)-1-[2-[2-[4-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutoxy]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1nc(CCOCCCC(=O)N2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)nc2c1oc1ccccc12
InChIInChI=1S/C33H35FN6O6/c34-20-9-10-23-25(19-20)40(33(44)35-23)21-11-15-38(16-12-21)28(41)8-4-17-45-18-13-27-36-29-22-5-1-2-7-26(22)46-30(29)31(37-27)39-14-3-6-24(39)32(42)43/h1-2,5,7,9-10,19,21,24H,3-4,6,8,11-18H2,(H,35,44)(H,42,43)/t24-/m0/s1
InChIKeyVWJXPXQBVPXVKZ-DEOSSOPVSA-N
XLogP4.41
TPSA146.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.68
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-[2-[4-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutoxy]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-[4-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutoxy]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[2-[4-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutoxy]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 171560197) is (2S)-1-[2-[2-[4-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutoxy]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[2-[4-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutoxy]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[2-[4-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutoxy]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1c1nc(CCOCCCC(=O)N2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)nc2c1oc1ccccc12.
What is the InChIKey of (2S)-1-[2-[2-[4-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutoxy]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is VWJXPXQBVPXVKZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H35FN6O6/c34-20-9-10-23-25(19-20)40(33(44)35-23)21-11-15-38(16-12-21)28(41)8-4-17-45-18-13-27-36-29-22-5-1-2-7-26(22)46-30(29)31(37-27)39-14-3-6-24(39)32(42)43/h1-2,5,7,9-10,19,21,24H,3-4,6,8,11-18H2,(H,35,44)(H,42,43)/t24-/m0/s1.
What are the key properties of (2S)-1-[2-[2-[4-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutoxy]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[2-[4-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutoxy]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 630.68 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-[4-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutoxy]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 171560197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).