(2S)-3-[[N'-(aminomethyl)-N-(2-methoxyethyl)carbamimidoyl]amino]-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

C27H30Cl2N6O6 — CID 70998954

About (2S)-3-[[N'-(aminomethyl)-N-(2-methoxyethyl)carbamimidoyl]amino]-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

(2S)-3-[[N'-(aminomethyl)-N-(2-methoxyethyl)carbamimidoyl]amino]-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (PubChem CID 70998954) has the molecular formula C27H30Cl2N6O6 and a molecular weight of 605.48 g/mol. Its IUPAC name is (2S)-3-[[N'-(aminomethyl)-N-(2-methoxyethyl)carbamimidoyl]amino]-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[N'-(aminomethyl)-N-(2-methoxyethyl)carbamimidoyl]amino]-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
• PubChem CID: 70998954
• Molecular Formula: C27H30Cl2N6O6
• Molecular Weight: 605.48 g/mol
• Exact Mass: 604.16
• IUPAC Name: (2S)-3-[[N'-(aminomethyl)-N-(2-methoxyethyl)carbamimidoyl]amino]-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
• SMILES: COCCNC(=NCN)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3o1)C2)C(=O)O
• InChI: InChI=1S/C27H30Cl2N6O6/c1-40-9-7-31-27(33-14-30)32-12-19(26(38)39)34-24(36)22-18(28)10-16-13-35(8-6-17(16)23(22)29)25(37)21-11-15-4-2-3-5-20(15)41-21/h2-5,10-11,19H,6-9,12-14,30H2,1H3,(H,34,36)(H,38,39)(H2,31,32,33)/t19-/m0/s1
• InChIKey: ZUILCYHULIZRLG-IBGZPJMESA-N
• XLogP: 2.22
• TPSA: 171.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.48
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[N'-(aminomethyl)-N-(2-methoxyethyl)carbamimidoyl]amino]-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[[N'-(aminomethyl)-N-(2-methoxyethyl)carbamimidoyl]amino]-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (CID 70998954) is (2S)-3-[[N'-(aminomethyl)-N-(2-methoxyethyl)carbamimidoyl]amino]-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[[N'-(aminomethyl)-N-(2-methoxyethyl)carbamimidoyl]amino]-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[[N'-(aminomethyl)-N-(2-methoxyethyl)carbamimidoyl]amino]-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is COCCNC(=NCN)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3o1)C2)C(=O)O.

What is the InChIKey of (2S)-3-[[N'-(aminomethyl)-N-(2-methoxyethyl)carbamimidoyl]amino]-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?

The InChIKey is ZUILCYHULIZRLG-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30Cl2N6O6/c1-40-9-7-31-27(33-14-30)32-12-19(26(38)39)34-24(36)22-18(28)10-16-13-35(8-6-17(16)23(22)29)25(37)21-11-15-4-2-3-5-20(15)41-21/h2-5,10-11,19H,6-9,12-14,30H2,1H3,(H,34,36)(H,38,39)(H2,31,32,33)/t19-/m0/s1.

What are the key properties of (2S)-3-[[N'-(aminomethyl)-N-(2-methoxyethyl)carbamimidoyl]amino]-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?

(2S)-3-[[N'-(aminomethyl)-N-(2-methoxyethyl)carbamimidoyl]amino]-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid has a molecular weight of 605.48 g/mol, XLogP of 2.22, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[N'-(aminomethyl)-N-(2-methoxyethyl)carbamimidoyl]amino]-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70998954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).