1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3-(5-chloro-2,4-disulfamoylanilino)-2,3-dihydroindole-2-carboxylic acid

C28H30ClN5O9S2 — CID 57141550

About 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3-(5-chloro-2,4-disulfamoylanilino)-2,3-dihydroindole-2-carboxylic acid

1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3-(5-chloro-2,4-disulfamoylanilino)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 57141550) has the molecular formula C28H30ClN5O9S2 and a molecular weight of 680.16 g/mol. Its IUPAC name is 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3-(5-chloro-2,4-disulfamoylanilino)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3-(5-chloro-2,4-disulfamoylanilino)-2,3-dihydroindole-2-carboxylic acid
• PubChem CID: 57141550
• Molecular Formula: C28H30ClN5O9S2
• Molecular Weight: 680.16 g/mol
• Exact Mass: 679.12
• IUPAC Name: 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3-(5-chloro-2,4-disulfamoylanilino)-2,3-dihydroindole-2-carboxylic acid
• SMILES: C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1c2ccccc2C(Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)C1C(=O)O
• InChI: InChI=1S/C28H30ClN5O9S2/c1-15(32-19(27(36)37)12-11-16-7-3-2-4-8-16)26(35)34-21-10-6-5-9-17(21)24(25(34)28(38)39)33-20-13-18(29)22(44(30,40)41)14-23(20)45(31,42)43/h2-10,13-15,19,24-25,32-33H,11-12H2,1H3,(H,36,37)(H,38,39)(H2,30,40,41)(H2,31,42,43)/t15-,19-,24?,25?/m0/s1
• InChIKey: OVBLTMFVMATLIG-FDQWALFWSA-N
• XLogP: 1.65
• TPSA: 239.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.16
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3-(5-chloro-2,4-disulfamoylanilino)-2,3-dihydroindole-2-carboxylic acid?

The IUPAC name of 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3-(5-chloro-2,4-disulfamoylanilino)-2,3-dihydroindole-2-carboxylic acid (CID 57141550) is 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3-(5-chloro-2,4-disulfamoylanilino)-2,3-dihydroindole-2-carboxylic acid.

What is the SMILES notation for 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3-(5-chloro-2,4-disulfamoylanilino)-2,3-dihydroindole-2-carboxylic acid?

The canonical SMILES for 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3-(5-chloro-2,4-disulfamoylanilino)-2,3-dihydroindole-2-carboxylic acid is C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1c2ccccc2C(Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)C1C(=O)O.

What is the InChIKey of 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3-(5-chloro-2,4-disulfamoylanilino)-2,3-dihydroindole-2-carboxylic acid?

The InChIKey is OVBLTMFVMATLIG-FDQWALFWSA-N. The full InChI is InChI=1S/C28H30ClN5O9S2/c1-15(32-19(27(36)37)12-11-16-7-3-2-4-8-16)26(35)34-21-10-6-5-9-17(21)24(25(34)28(38)39)33-20-13-18(29)22(44(30,40)41)14-23(20)45(31,42)43/h2-10,13-15,19,24-25,32-33H,11-12H2,1H3,(H,36,37)(H,38,39)(H2,30,40,41)(H2,31,42,43)/t15-,19-,24?,25?/m0/s1.

What are the key properties of 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3-(5-chloro-2,4-disulfamoylanilino)-2,3-dihydroindole-2-carboxylic acid?

1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3-(5-chloro-2,4-disulfamoylanilino)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 680.16 g/mol, XLogP of 1.65, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3-(5-chloro-2,4-disulfamoylanilino)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 57141550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).