(4S)-5-amino-4-[[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid

C30H31FN2O5 — CID 67334213

IUPAC(4S)-5-amino-4-[[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)(Cc1ccc(F)cc1)N(C(=O)c1ccc(-c2ccc3c(c2)CCO3)cc1)[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C30H31FN2O5/c1-30(2,18-19-3-10-24(31)11-4-19)33(25(28(32)36)12-14-27(34)35)29(37)21-7-5-20(6-8-21)22-9-13-26-23(17-22)15-16-38-26/h3-11,13,17,25H,12,14-16,18H2,1-2H3,(H2,32,36)(H,34,35)/t25-/m0/s1
InChIKeySXVKSYINSPNVQV-VWLOTQADSA-N
MW518.59 g/mol
LogP4.61
Rot. Bonds10

About (4S)-5-amino-4-[[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 67334213) has the molecular formula C30H31FN2O5 and a molecular weight of 518.59 g/mol. Its IUPAC name is (4S)-5-amino-4-[[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID67334213
Molecular FormulaC30H31FN2O5
Molecular Weight518.59 g/mol
Exact Mass518.22
IUPAC Name(4S)-5-amino-4-[[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)(Cc1ccc(F)cc1)N(C(=O)c1ccc(-c2ccc3c(c2)CCO3)cc1)[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C30H31FN2O5/c1-30(2,18-19-3-10-24(31)11-4-19)33(25(28(32)36)12-14-27(34)35)29(37)21-7-5-20(6-8-21)22-9-13-26-23(17-22)15-16-38-26/h3-11,13,17,25H,12,14-16,18H2,1-2H3,(H2,32,36)(H,34,35)/t25-/m0/s1
InChIKeySXVKSYINSPNVQV-VWLOTQADSA-N
XLogP4.61
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S)-5-amino-4-[[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid (CID 67334213) is (4S)-5-amino-4-[[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid is CC(C)(Cc1ccc(F)cc1)N(C(=O)c1ccc(-c2ccc3c(c2)CCO3)cc1)[C@@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4S)-5-amino-4-[[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is SXVKSYINSPNVQV-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31FN2O5/c1-30(2,18-19-3-10-24(31)11-4-19)33(25(28(32)36)12-14-27(34)35)29(37)21-7-5-20(6-8-21)22-9-13-26-23(17-22)15-16-38-26/h3-11,13,17,25H,12,14-16,18H2,1-2H3,(H2,32,36)(H,34,35)/t25-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 518.59 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67334213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).