(2S,4S)-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[5-ethynyl-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid

C31H31N5O6 — CID 176860754

IUPAC(2S,4S)-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[5-ethynyl-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
SMILESC#Cc1cnc(O[C@H]2C[C@@H](C(=O)O)N(c3nc(CC)nc4c3oc3ccccc34)C2)c(N2CCOC3(COC3)[C@@H]2C)c1
InChIInChI=1S/C31H31N5O6/c1-4-19-12-22(35-10-11-40-31(18(35)3)16-39-17-31)29(32-14-19)41-20-13-23(30(37)38)36(15-20)28-27-26(33-25(5-2)34-28)21-8-6-7-9-24(21)42-27/h1,6-9,12,14,18,20,23H,5,10-11,13,15-17H2,2-3H3,(H,37,38)/t18-,20-,23-/m0/s1
InChIKeyBRTUFNATDXXFCU-LEDOBFOHSA-N
MW569.62 g/mol
LogP3.42
Rot. Bonds6

About (2S,4S)-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[5-ethynyl-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid

(2S,4S)-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[5-ethynyl-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (PubChem CID 176860754) has the molecular formula C31H31N5O6 and a molecular weight of 569.62 g/mol. Its IUPAC name is (2S,4S)-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[5-ethynyl-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[5-ethynyl-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
PubChem CID176860754
Molecular FormulaC31H31N5O6
Molecular Weight569.62 g/mol
Exact Mass569.23
IUPAC Name(2S,4S)-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[5-ethynyl-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
SMILESC#Cc1cnc(O[C@H]2C[C@@H](C(=O)O)N(c3nc(CC)nc4c3oc3ccccc34)C2)c(N2CCOC3(COC3)[C@@H]2C)c1
InChIInChI=1S/C31H31N5O6/c1-4-19-12-22(35-10-11-40-31(18(35)3)16-39-17-31)29(32-14-19)41-20-13-23(30(37)38)36(15-20)28-27-26(33-25(5-2)34-28)21-8-6-7-9-24(21)42-27/h1,6-9,12,14,18,20,23H,5,10-11,13,15-17H2,2-3H3,(H,37,38)/t18-,20-,23-/m0/s1
InChIKeyBRTUFNATDXXFCU-LEDOBFOHSA-N
XLogP3.42
TPSA123.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.62
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,4S)-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[5-ethynyl-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[5-ethynyl-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[5-ethynyl-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (CID 176860754) is (2S,4S)-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[5-ethynyl-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[5-ethynyl-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[5-ethynyl-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is C#Cc1cnc(O[C@H]2C[C@@H](C(=O)O)N(c3nc(CC)nc4c3oc3ccccc34)C2)c(N2CCOC3(COC3)[C@@H]2C)c1.
What is the InChIKey of (2S,4S)-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[5-ethynyl-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The InChIKey is BRTUFNATDXXFCU-LEDOBFOHSA-N. The full InChI is InChI=1S/C31H31N5O6/c1-4-19-12-22(35-10-11-40-31(18(35)3)16-39-17-31)29(32-14-19)41-20-13-23(30(37)38)36(15-20)28-27-26(33-25(5-2)34-28)21-8-6-7-9-24(21)42-27/h1,6-9,12,14,18,20,23H,5,10-11,13,15-17H2,2-3H3,(H,37,38)/t18-,20-,23-/m0/s1.
What are the key properties of (2S,4S)-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[5-ethynyl-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
(2S,4S)-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[5-ethynyl-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 569.62 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[5-ethynyl-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 176860754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).