2-[[5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-5-(cyclohexanecarbonyl)pyrrol-3-yl]-methylamino]acetic acid

C28H27ClN4O5 — CID 91562529

IUPAC2-[[5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-5-(cyclohexanecarbonyl)pyrrol-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1=CC(C(=O)C2CCCCC2)(c2c(C(=O)Nc3ccc(Cl)cn3)oc3ccccc23)N=C1
InChIInChI=1S/C28H27ClN4O5/c1-33(16-23(34)35)19-13-28(31-15-19,26(36)17-7-3-2-4-8-17)24-20-9-5-6-10-21(20)38-25(24)27(37)32-22-12-11-18(29)14-30-22/h5-6,9-15,17H,2-4,7-8,16H2,1H3,(H,34,35)(H,30,32,37)
InChIKeyZVCSBNDLFQJRPV-UHFFFAOYSA-N
MW535.00 g/mol
LogP5.06
Rot. Bonds8

About 2-[[5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-5-(cyclohexanecarbonyl)pyrrol-3-yl]-methylamino]acetic acid

2-[[5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-5-(cyclohexanecarbonyl)pyrrol-3-yl]-methylamino]acetic acid (PubChem CID 91562529) has the molecular formula C28H27ClN4O5 and a molecular weight of 535.00 g/mol. Its IUPAC name is 2-[[5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-5-(cyclohexanecarbonyl)pyrrol-3-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-5-(cyclohexanecarbonyl)pyrrol-3-yl]-methylamino]acetic acid
PubChem CID91562529
Molecular FormulaC28H27ClN4O5
Molecular Weight535.00 g/mol
Exact Mass534.17
IUPAC Name2-[[5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-5-(cyclohexanecarbonyl)pyrrol-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1=CC(C(=O)C2CCCCC2)(c2c(C(=O)Nc3ccc(Cl)cn3)oc3ccccc23)N=C1
InChIInChI=1S/C28H27ClN4O5/c1-33(16-23(34)35)19-13-28(31-15-19,26(36)17-7-3-2-4-8-17)24-20-9-5-6-10-21(20)38-25(24)27(37)32-22-12-11-18(29)14-30-22/h5-6,9-15,17H,2-4,7-8,16H2,1H3,(H,34,35)(H,30,32,37)
InChIKeyZVCSBNDLFQJRPV-UHFFFAOYSA-N
XLogP5.06
TPSA125.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.00
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-5-(cyclohexanecarbonyl)pyrrol-3-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-5-(cyclohexanecarbonyl)pyrrol-3-yl]-methylamino]acetic acid (CID 91562529) is 2-[[5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-5-(cyclohexanecarbonyl)pyrrol-3-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-5-(cyclohexanecarbonyl)pyrrol-3-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-5-(cyclohexanecarbonyl)pyrrol-3-yl]-methylamino]acetic acid is CN(CC(=O)O)C1=CC(C(=O)C2CCCCC2)(c2c(C(=O)Nc3ccc(Cl)cn3)oc3ccccc23)N=C1.
What is the InChIKey of 2-[[5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-5-(cyclohexanecarbonyl)pyrrol-3-yl]-methylamino]acetic acid?
The InChIKey is ZVCSBNDLFQJRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O5/c1-33(16-23(34)35)19-13-28(31-15-19,26(36)17-7-3-2-4-8-17)24-20-9-5-6-10-21(20)38-25(24)27(37)32-22-12-11-18(29)14-30-22/h5-6,9-15,17H,2-4,7-8,16H2,1H3,(H,34,35)(H,30,32,37).
What are the key properties of 2-[[5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-5-(cyclohexanecarbonyl)pyrrol-3-yl]-methylamino]acetic acid?
2-[[5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-5-(cyclohexanecarbonyl)pyrrol-3-yl]-methylamino]acetic acid has a molecular weight of 535.00 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-5-(cyclohexanecarbonyl)pyrrol-3-yl]-methylamino]acetic acid is sourced from PubChem (CID 91562529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).