(2S)-3-(1-benzothiophen-3-yl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid

C30H26N2O4S — CID 59746211

IUPAC(2S)-3-(1-benzothiophen-3-yl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
SMILESCCCN(C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)O)C(=O)c1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C30H26N2O4S/c1-2-17-32(28(33)23-12-8-11-22(18-23)16-15-21-9-4-3-5-10-21)30(36)31-26(29(34)35)19-24-20-37-27-14-7-6-13-25(24)27/h3-14,18,20,26H,2,17,19H2,1H3,(H,31,36)(H,34,35)/t26-/m0/s1
InChIKeySVIDYBTWORSDII-SANMLTNESA-N
MW510.62 g/mol
LogP5.56
Rot. Bonds7

About (2S)-3-(1-benzothiophen-3-yl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid

(2S)-3-(1-benzothiophen-3-yl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid (PubChem CID 59746211) has the molecular formula C30H26N2O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is (2S)-3-(1-benzothiophen-3-yl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1-benzothiophen-3-yl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
PubChem CID59746211
Molecular FormulaC30H26N2O4S
Molecular Weight510.62 g/mol
Exact Mass510.16
IUPAC Name(2S)-3-(1-benzothiophen-3-yl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
SMILESCCCN(C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)O)C(=O)c1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C30H26N2O4S/c1-2-17-32(28(33)23-12-8-11-22(18-23)16-15-21-9-4-3-5-10-21)30(36)31-26(29(34)35)19-24-20-37-27-14-7-6-13-25(24)27/h3-14,18,20,26H,2,17,19H2,1H3,(H,31,36)(H,34,35)/t26-/m0/s1
InChIKeySVIDYBTWORSDII-SANMLTNESA-N
XLogP5.56
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-benzothiophen-3-yl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1-benzothiophen-3-yl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid (CID 59746211) is (2S)-3-(1-benzothiophen-3-yl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1-benzothiophen-3-yl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1-benzothiophen-3-yl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid is CCCN(C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)O)C(=O)c1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of (2S)-3-(1-benzothiophen-3-yl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The InChIKey is SVIDYBTWORSDII-SANMLTNESA-N. The full InChI is InChI=1S/C30H26N2O4S/c1-2-17-32(28(33)23-12-8-11-22(18-23)16-15-21-9-4-3-5-10-21)30(36)31-26(29(34)35)19-24-20-37-27-14-7-6-13-25(24)27/h3-14,18,20,26H,2,17,19H2,1H3,(H,31,36)(H,34,35)/t26-/m0/s1.
What are the key properties of (2S)-3-(1-benzothiophen-3-yl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
(2S)-3-(1-benzothiophen-3-yl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid has a molecular weight of 510.62 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-benzothiophen-3-yl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 59746211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).