(2R)-2-[4-oxo-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-phenylacetic acid

C32H34N4O4 — CID 58046680

IUPAC(2R)-2-[4-oxo-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-phenylacetic acid
SMILESO=C(O)[C@@H](c1ccccc1)N1CN(c2ccccc2)C2(CCN(CCCN3C(=O)Cc4ccccc43)CC2)C1=O
InChIInChI=1S/C32H34N4O4/c37-28-22-25-12-7-8-15-27(25)34(28)19-9-18-33-20-16-32(17-21-33)31(40)35(23-36(32)26-13-5-2-6-14-26)29(30(38)39)24-10-3-1-4-11-24/h1-8,10-15,29H,9,16-23H2,(H,38,39)/t29-/m1/s1
InChIKeyJXKLHMBKHMYCBS-GDLZYMKVSA-N
MW538.65 g/mol
LogP3.93
Rot. Bonds8

About (2R)-2-[4-oxo-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-phenylacetic acid

(2R)-2-[4-oxo-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-phenylacetic acid (PubChem CID 58046680) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is (2R)-2-[4-oxo-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[4-oxo-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-phenylacetic acid
PubChem CID58046680
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Name(2R)-2-[4-oxo-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-phenylacetic acid
SMILESO=C(O)[C@@H](c1ccccc1)N1CN(c2ccccc2)C2(CCN(CCCN3C(=O)Cc4ccccc43)CC2)C1=O
InChIInChI=1S/C32H34N4O4/c37-28-22-25-12-7-8-15-27(25)34(28)19-9-18-33-20-16-32(17-21-33)31(40)35(23-36(32)26-13-5-2-6-14-26)29(30(38)39)24-10-3-1-4-11-24/h1-8,10-15,29H,9,16-23H2,(H,38,39)/t29-/m1/s1
InChIKeyJXKLHMBKHMYCBS-GDLZYMKVSA-N
XLogP3.93
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[4-oxo-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-phenylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-oxo-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[4-oxo-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-phenylacetic acid (CID 58046680) is (2R)-2-[4-oxo-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[4-oxo-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[4-oxo-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-phenylacetic acid is O=C(O)[C@@H](c1ccccc1)N1CN(c2ccccc2)C2(CCN(CCCN3C(=O)Cc4ccccc43)CC2)C1=O.
What is the InChIKey of (2R)-2-[4-oxo-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-phenylacetic acid?
The InChIKey is JXKLHMBKHMYCBS-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H34N4O4/c37-28-22-25-12-7-8-15-27(25)34(28)19-9-18-33-20-16-32(17-21-33)31(40)35(23-36(32)26-13-5-2-6-14-26)29(30(38)39)24-10-3-1-4-11-24/h1-8,10-15,29H,9,16-23H2,(H,38,39)/t29-/m1/s1.
What are the key properties of (2R)-2-[4-oxo-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-phenylacetic acid?
(2R)-2-[4-oxo-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-phenylacetic acid has a molecular weight of 538.65 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-oxo-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 58046680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).