4-oxo-4-[[(1R)-2-oxo-2-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]-1-thiophen-2-ylethyl]amino]butanoic acid

C23H24N8O6S — CID 118953338

About 4-oxo-4-[[(1R)-2-oxo-2-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]-1-thiophen-2-ylethyl]amino]butanoic acid

4-oxo-4-[[(1R)-2-oxo-2-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]-1-thiophen-2-ylethyl]amino]butanoic acid (PubChem CID 118953338) has the molecular formula C23H24N8O6S and a molecular weight of 540.56 g/mol. Its IUPAC name is 4-oxo-4-[[(1R)-2-oxo-2-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]-1-thiophen-2-ylethyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-oxo-4-[[(1R)-2-oxo-2-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]-1-thiophen-2-ylethyl]amino]butanoic acid
• PubChem CID: 118953338
• Molecular Formula: C23H24N8O6S
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.15
• IUPAC Name: 4-oxo-4-[[(1R)-2-oxo-2-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]-1-thiophen-2-ylethyl]amino]butanoic acid
• SMILES: O=C(O)CCC(=O)N[C@H](C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1)c1cccs1
• InChI: InChI=1S/C23H24N8O6S/c32-18(7-8-20(34)35)26-21(16-6-3-9-38-16)23(37)25-12-19(33)31-14-5-2-1-4-13(14)10-15(31)22(36)24-11-17-27-29-30-28-17/h1-6,9,15,21H,7-8,10-12H2,(H,24,36)(H,25,37)(H,26,32)(H,34,35)(H,27,28,29,30)/t15-,21-/m0/s1
• InChIKey: LYXJIGAKLIMJNW-BTYIYWSLSA-N
• XLogP: -0.33
• TPSA: 199.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[(1R)-2-oxo-2-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]-1-thiophen-2-ylethyl]amino]butanoic acid?

The IUPAC name of 4-oxo-4-[[(1R)-2-oxo-2-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]-1-thiophen-2-ylethyl]amino]butanoic acid (CID 118953338) is 4-oxo-4-[[(1R)-2-oxo-2-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]-1-thiophen-2-ylethyl]amino]butanoic acid.

What is the SMILES notation for 4-oxo-4-[[(1R)-2-oxo-2-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]-1-thiophen-2-ylethyl]amino]butanoic acid?

The canonical SMILES for 4-oxo-4-[[(1R)-2-oxo-2-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]-1-thiophen-2-ylethyl]amino]butanoic acid is O=C(O)CCC(=O)N[C@H](C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1)c1cccs1.

What is the InChIKey of 4-oxo-4-[[(1R)-2-oxo-2-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]-1-thiophen-2-ylethyl]amino]butanoic acid?

The InChIKey is LYXJIGAKLIMJNW-BTYIYWSLSA-N. The full InChI is InChI=1S/C23H24N8O6S/c32-18(7-8-20(34)35)26-21(16-6-3-9-38-16)23(37)25-12-19(33)31-14-5-2-1-4-13(14)10-15(31)22(36)24-11-17-27-29-30-28-17/h1-6,9,15,21H,7-8,10-12H2,(H,24,36)(H,25,37)(H,26,32)(H,34,35)(H,27,28,29,30)/t15-,21-/m0/s1.

What are the key properties of 4-oxo-4-[[(1R)-2-oxo-2-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]-1-thiophen-2-ylethyl]amino]butanoic acid?

4-oxo-4-[[(1R)-2-oxo-2-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]-1-thiophen-2-ylethyl]amino]butanoic acid has a molecular weight of 540.56 g/mol, XLogP of -0.33, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-4-[[(1R)-2-oxo-2-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]-1-thiophen-2-ylethyl]amino]butanoic acid is sourced from PubChem (CID 118953338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).