(2S)-2-[[5,7-dichloro-2-(2,3,6,7-tetrahydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

C27H25Cl2N3O6S — CID 129141648

About (2S)-2-[[5,7-dichloro-2-(2,3,6,7-tetrahydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

(2S)-2-[[5,7-dichloro-2-(2,3,6,7-tetrahydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 129141648) has the molecular formula C27H25Cl2N3O6S and a molecular weight of 590.49 g/mol. Its IUPAC name is (2S)-2-[[5,7-dichloro-2-(2,3,6,7-tetrahydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5,7-dichloro-2-(2,3,6,7-tetrahydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
• PubChem CID: 129141648
• Molecular Formula: C27H25Cl2N3O6S
• Molecular Weight: 590.49 g/mol
• Exact Mass: 589.08
• IUPAC Name: (2S)-2-[[5,7-dichloro-2-(2,3,6,7-tetrahydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
• SMILES: O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1C=CC3=C(C1)OCC3)C2)C(=O)O)c1cccs1
• InChI: InChI=1S/C27H25Cl2N3O6S/c28-18-10-16-13-32(26(35)15-4-3-14-6-8-38-20(14)11-15)7-5-17(16)23(29)22(18)25(34)31-19(27(36)37)12-30-24(33)21-2-1-9-39-21/h1-4,9-10,15,19H,5-8,11-13H2,(H,30,33)(H,31,34)(H,36,37)/t15?,19-/m0/s1
• InChIKey: AVMMXNNOYRKPML-FUBQLUNQSA-N
• XLogP: 3.80
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.49
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5,7-dichloro-2-(2,3,6,7-tetrahydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?

The IUPAC name of (2S)-2-[[5,7-dichloro-2-(2,3,6,7-tetrahydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (CID 129141648) is (2S)-2-[[5,7-dichloro-2-(2,3,6,7-tetrahydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.

What is the SMILES notation for (2S)-2-[[5,7-dichloro-2-(2,3,6,7-tetrahydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?

The canonical SMILES for (2S)-2-[[5,7-dichloro-2-(2,3,6,7-tetrahydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1C=CC3=C(C1)OCC3)C2)C(=O)O)c1cccs1.

What is the InChIKey of (2S)-2-[[5,7-dichloro-2-(2,3,6,7-tetrahydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?

The InChIKey is AVMMXNNOYRKPML-FUBQLUNQSA-N. The full InChI is InChI=1S/C27H25Cl2N3O6S/c28-18-10-16-13-32(26(35)15-4-3-14-6-8-38-20(14)11-15)7-5-17(16)23(29)22(18)25(34)31-19(27(36)37)12-30-24(33)21-2-1-9-39-21/h1-4,9-10,15,19H,5-8,11-13H2,(H,30,33)(H,31,34)(H,36,37)/t15?,19-/m0/s1.

What are the key properties of (2S)-2-[[5,7-dichloro-2-(2,3,6,7-tetrahydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?

(2S)-2-[[5,7-dichloro-2-(2,3,6,7-tetrahydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 590.49 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5,7-dichloro-2-(2,3,6,7-tetrahydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 129141648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).