(2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethyl-[methyl(phenyl)carbamoyl]amino]-3-methylbutanamide

C23H26ClN3O3 — CID 67719591

IUPAC(2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethyl-[methyl(phenyl)carbamoyl]amino]-3-methylbutanamide
SMILESCC(C)[C@@H](C(N)=O)N(C(=O)N(C)c1ccccc1)C(C)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C23H26ClN3O3/c1-14(2)21(22(25)28)27(23(29)26(4)18-8-6-5-7-9-18)15(3)20-13-16-12-17(24)10-11-19(16)30-20/h5-15,21H,1-4H3,(H2,25,28)/t15?,21-/m0/s1
InChIKeyCRVYYQYKFVCADF-FXMQYSIJSA-N
MW427.93 g/mol
LogP5.22
Rot. Bonds6

About (2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethyl-[methyl(phenyl)carbamoyl]amino]-3-methylbutanamide

(2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethyl-[methyl(phenyl)carbamoyl]amino]-3-methylbutanamide (PubChem CID 67719591) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is (2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethyl-[methyl(phenyl)carbamoyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethyl-[methyl(phenyl)carbamoyl]amino]-3-methylbutanamide
PubChem CID67719591
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name(2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethyl-[methyl(phenyl)carbamoyl]amino]-3-methylbutanamide
SMILESCC(C)[C@@H](C(N)=O)N(C(=O)N(C)c1ccccc1)C(C)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C23H26ClN3O3/c1-14(2)21(22(25)28)27(23(29)26(4)18-8-6-5-7-9-18)15(3)20-13-16-12-17(24)10-11-19(16)30-20/h5-15,21H,1-4H3,(H2,25,28)/t15?,21-/m0/s1
InChIKeyCRVYYQYKFVCADF-FXMQYSIJSA-N
XLogP5.22
TPSA79.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethyl-[methyl(phenyl)carbamoyl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethyl-[methyl(phenyl)carbamoyl]amino]-3-methylbutanamide (CID 67719591) is (2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethyl-[methyl(phenyl)carbamoyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethyl-[methyl(phenyl)carbamoyl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethyl-[methyl(phenyl)carbamoyl]amino]-3-methylbutanamide is CC(C)[C@@H](C(N)=O)N(C(=O)N(C)c1ccccc1)C(C)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of (2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethyl-[methyl(phenyl)carbamoyl]amino]-3-methylbutanamide?
The InChIKey is CRVYYQYKFVCADF-FXMQYSIJSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-14(2)21(22(25)28)27(23(29)26(4)18-8-6-5-7-9-18)15(3)20-13-16-12-17(24)10-11-19(16)30-20/h5-15,21H,1-4H3,(H2,25,28)/t15?,21-/m0/s1.
What are the key properties of (2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethyl-[methyl(phenyl)carbamoyl]amino]-3-methylbutanamide?
(2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethyl-[methyl(phenyl)carbamoyl]amino]-3-methylbutanamide has a molecular weight of 427.93 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethyl-[methyl(phenyl)carbamoyl]amino]-3-methylbutanamide is sourced from PubChem (CID 67719591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).