2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid

C30H40N4O4 — CID 135312642

IUPAC2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
SMILESCC(C)Oc1ccccc1C(C(=O)O)N1CC[C@@H](C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)C1
InChIInChI=1S/C30H40N4O4/c1-20(2)38-26-8-4-3-7-25(26)27(30(36)37)33-17-14-23(19-33)29(35)34-16-13-21(18-34)9-11-24-12-10-22-6-5-15-31-28(22)32-24/h3-4,7-8,10,12,20-21,23,27H,5-6,9,11,13-19H2,1-2H3,(H,31,32)(H,36,37)/t21-,23-,27?/m1/s1
InChIKeyJIIUNHLUBFQWPO-GRIOEYINSA-N
MW520.67 g/mol
LogP4.16
Rot. Bonds9

About 2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid

2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid (PubChem CID 135312642) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
PubChem CID135312642
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
SMILESCC(C)Oc1ccccc1C(C(=O)O)N1CC[C@@H](C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)C1
InChIInChI=1S/C30H40N4O4/c1-20(2)38-26-8-4-3-7-25(26)27(30(36)37)33-17-14-23(19-33)29(35)34-16-13-21(18-34)9-11-24-12-10-22-6-5-15-31-28(22)32-24/h3-4,7-8,10,12,20-21,23,27H,5-6,9,11,13-19H2,1-2H3,(H,31,32)(H,36,37)/t21-,23-,27?/m1/s1
InChIKeyJIIUNHLUBFQWPO-GRIOEYINSA-N
XLogP4.16
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid (CID 135312642) is 2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid is CC(C)Oc1ccccc1C(C(=O)O)N1CC[C@@H](C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)C1.
What is the InChIKey of 2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is JIIUNHLUBFQWPO-GRIOEYINSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-20(2)38-26-8-4-3-7-25(26)27(30(36)37)33-17-14-23(19-33)29(35)34-16-13-21(18-34)9-11-24-12-10-22-6-5-15-31-28(22)32-24/h3-4,7-8,10,12,20-21,23,27H,5-6,9,11,13-19H2,1-2H3,(H,31,32)(H,36,37)/t21-,23-,27?/m1/s1.
What are the key properties of 2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 520.67 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 135312642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).