2-[2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C37H43ClN8O5 — CID 90643848

About 2-[2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 90643848) has the molecular formula C37H43ClN8O5 and a molecular weight of 715.26 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 90643848
• Molecular Formula: C37H43ClN8O5
• Molecular Weight: 715.26 g/mol
• Exact Mass: 714.30
• IUPAC Name: 2-[2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N1Cc2ccccc2CC1C(N)=O
• InChI: InChI=1S/C37H43ClN8O5/c1-22(47)43-29(11-6-16-42-37(40)41)34(49)44-30(17-23-12-14-28(38)15-13-23)35(50)46-21-27-10-5-3-8-25(27)19-32(46)36(51)45-20-26-9-4-2-7-24(26)18-31(45)33(39)48/h2-5,7-10,12-15,29-32H,6,11,16-21H2,1H3,(H2,39,48)(H,43,47)(H,44,49)(H4,40,41,42)/t29-,30+,31?,32?/m0/s1
• InChIKey: UDTDAUDLFJWRTA-BXFKGPMUSA-N
• XLogP: 1.32
• TPSA: 206.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.26
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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 2-[2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-[2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 90643848) is 2-[2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-[2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-[2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N1Cc2ccccc2CC1C(N)=O.

What is the InChIKey of 2-[2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is UDTDAUDLFJWRTA-BXFKGPMUSA-N. The full InChI is InChI=1S/C37H43ClN8O5/c1-22(47)43-29(11-6-16-42-37(40)41)34(49)44-30(17-23-12-14-28(38)15-13-23)35(50)46-21-27-10-5-3-8-25(27)19-32(46)36(51)45-20-26-9-4-2-7-24(26)18-31(45)33(39)48/h2-5,7-10,12-15,29-32H,6,11,16-21H2,1H3,(H2,39,48)(H,43,47)(H,44,49)(H4,40,41,42)/t29-,30+,31?,32?/m0/s1.

What are the key properties of 2-[2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-[2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 715.26 g/mol, XLogP of 1.32, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 90643848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).