(2S)-2-[[4-(5-acetylthiophen-2-yl)benzoyl]-[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-amino-5-oxopentanoic acid

C28H29ClN2O5S — CID 91047350

IUPAC(2S)-2-[[4-(5-acetylthiophen-2-yl)benzoyl]-[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)c1ccc(-c2ccc(C(=O)N([C@@H](CCC(N)=O)C(=O)O)C(C)(C)Cc3ccc(Cl)cc3)cc2)s1
InChIInChI=1S/C28H29ClN2O5S/c1-17(32)23-13-14-24(37-23)19-6-8-20(9-7-19)26(34)31(22(27(35)36)12-15-25(30)33)28(2,3)16-18-4-10-21(29)11-5-18/h4-11,13-14,22H,12,15-16H2,1-3H3,(H2,30,33)(H,35,36)/t22-/m0/s1
InChIKeyNOCDQSINPAPPBE-QFIPXVFZSA-N
MW541.07 g/mol
LogP5.45
Rot. Bonds11

About (2S)-2-[[4-(5-acetylthiophen-2-yl)benzoyl]-[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-amino-5-oxopentanoic acid

(2S)-2-[[4-(5-acetylthiophen-2-yl)benzoyl]-[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 91047350) has the molecular formula C28H29ClN2O5S and a molecular weight of 541.07 g/mol. Its IUPAC name is (2S)-2-[[4-(5-acetylthiophen-2-yl)benzoyl]-[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(5-acetylthiophen-2-yl)benzoyl]-[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-amino-5-oxopentanoic acid
PubChem CID91047350
Molecular FormulaC28H29ClN2O5S
Molecular Weight541.07 g/mol
Exact Mass540.15
IUPAC Name(2S)-2-[[4-(5-acetylthiophen-2-yl)benzoyl]-[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)c1ccc(-c2ccc(C(=O)N([C@@H](CCC(N)=O)C(=O)O)C(C)(C)Cc3ccc(Cl)cc3)cc2)s1
InChIInChI=1S/C28H29ClN2O5S/c1-17(32)23-13-14-24(37-23)19-6-8-20(9-7-19)26(34)31(22(27(35)36)12-15-25(30)33)28(2,3)16-18-4-10-21(29)11-5-18/h4-11,13-14,22H,12,15-16H2,1-3H3,(H2,30,33)(H,35,36)/t22-/m0/s1
InChIKeyNOCDQSINPAPPBE-QFIPXVFZSA-N
XLogP5.45
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(5-acetylthiophen-2-yl)benzoyl]-[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-amino-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[4-(5-acetylthiophen-2-yl)benzoyl]-[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-amino-5-oxopentanoic acid (CID 91047350) is (2S)-2-[[4-(5-acetylthiophen-2-yl)benzoyl]-[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-amino-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[4-(5-acetylthiophen-2-yl)benzoyl]-[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-amino-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[4-(5-acetylthiophen-2-yl)benzoyl]-[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-amino-5-oxopentanoic acid is CC(=O)c1ccc(-c2ccc(C(=O)N([C@@H](CCC(N)=O)C(=O)O)C(C)(C)Cc3ccc(Cl)cc3)cc2)s1.
What is the InChIKey of (2S)-2-[[4-(5-acetylthiophen-2-yl)benzoyl]-[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-amino-5-oxopentanoic acid?
The InChIKey is NOCDQSINPAPPBE-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29ClN2O5S/c1-17(32)23-13-14-24(37-23)19-6-8-20(9-7-19)26(34)31(22(27(35)36)12-15-25(30)33)28(2,3)16-18-4-10-21(29)11-5-18/h4-11,13-14,22H,12,15-16H2,1-3H3,(H2,30,33)(H,35,36)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-(5-acetylthiophen-2-yl)benzoyl]-[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-amino-5-oxopentanoic acid?
(2S)-2-[[4-(5-acetylthiophen-2-yl)benzoyl]-[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 541.07 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(5-acetylthiophen-2-yl)benzoyl]-[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 91047350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).