(2S)-3-[[(Z)-2-amino-3-hydroxybut-1-enyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

C26H26Cl2N4O6 — CID 155031088

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

(2S)-3-[[(Z)-2-amino-3-hydroxybut-1-enyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (PubChem CID 155031088) has the molecular formula C26H26Cl2N4O6 and a molecular weight of 561.42 g/mol. Its IUPAC name is (2S)-3-[[(Z)-2-amino-3-hydroxybut-1-enyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[(Z)-2-amino-3-hydroxybut-1-enyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
• PubChem CID: 155031088
• Molecular Formula: C26H26Cl2N4O6
• Molecular Weight: 561.42 g/mol
• Exact Mass: 560.12
• IUPAC Name: (2S)-3-[[(Z)-2-amino-3-hydroxybut-1-enyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
• SMILES: CC(O)/C(N)=C/NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O
• InChI: InChI=1S/C26H26Cl2N4O6/c1-13(33)19(29)10-30-11-20(26(36)37)31-24(34)22-18(27)8-16-12-32(6-4-17(16)23(22)28)25(35)15-3-2-14-5-7-38-21(14)9-15/h2-3,5,7-10,13,20,30,33H,4,6,11-12,29H2,1H3,(H,31,34)(H,36,37)/b19-10-/t13?,20-/m0/s1
• InChIKey: CLXXKUVSRCFUGU-JAQVTHCZSA-N
• XLogP: 2.89
• TPSA: 158.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.42
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[[(Z)-2-amino-3-hydroxybut-1-enyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (CID 155031088) is (2S)-3-[[(Z)-2-amino-3-hydroxybut-1-enyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

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

The canonical SMILES for (2S)-3-[[(Z)-2-amino-3-hydroxybut-1-enyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is CC(O)/C(N)=C/NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O.

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

The InChIKey is CLXXKUVSRCFUGU-JAQVTHCZSA-N. The full InChI is InChI=1S/C26H26Cl2N4O6/c1-13(33)19(29)10-30-11-20(26(36)37)31-24(34)22-18(27)8-16-12-32(6-4-17(16)23(22)28)25(35)15-3-2-14-5-7-38-21(14)9-15/h2-3,5,7-10,13,20,30,33H,4,6,11-12,29H2,1H3,(H,31,34)(H,36,37)/b19-10-/t13?,20-/m0/s1.

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

(2S)-3-[[(Z)-2-amino-3-hydroxybut-1-enyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid has a molecular weight of 561.42 g/mol, XLogP of 2.89, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[(Z)-2-amino-3-hydroxybut-1-enyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 155031088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).