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

C39H46N10O5 — CID 162672755

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

(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 162672755) has the molecular formula C39H46N10O5 and a molecular weight of 734.86 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 162672755
• Molecular Formula: C39H46N10O5
• Molecular Weight: 734.86 g/mol
• Exact Mass: 734.37
• IUPAC Name: (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
• InChI: InChI=1S/C39H46N10O5/c1-24(50)46-32(20-30-21-43-23-45-30)37(53)47-31(12-7-17-44-39(41)42)36(52)48-33(18-25-13-15-27(16-14-25)26-8-3-2-4-9-26)38(54)49-22-29-11-6-5-10-28(29)19-34(49)35(40)51/h2-6,8-11,13-16,21,23,31-34H,7,12,17-20,22H2,1H3,(H2,40,51)(H,43,45)(H,46,50)(H,47,53)(H,48,52)(H4,41,42,44)/t31-,32-,33+,34-/m0/s1
• InChIKey: HSJMNXXZYVFSJQ-HVRNLMOBSA-N
• XLogP: 0.83
• TPSA: 243.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.86
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	7
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 (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 162672755) is (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

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

The canonical SMILES for (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O.

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

The InChIKey is HSJMNXXZYVFSJQ-HVRNLMOBSA-N. The full InChI is InChI=1S/C39H46N10O5/c1-24(50)46-32(20-30-21-43-23-45-30)37(53)47-31(12-7-17-44-39(41)42)36(52)48-33(18-25-13-15-27(16-14-25)26-8-3-2-4-9-26)38(54)49-22-29-11-6-5-10-28(29)19-34(49)35(40)51/h2-6,8-11,13-16,21,23,31-34H,7,12,17-20,22H2,1H3,(H2,40,51)(H,43,45)(H,46,50)(H,47,53)(H,48,52)(H4,41,42,44)/t31-,32-,33+,34-/m0/s1.

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

(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 734.86 g/mol, XLogP of 0.83, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 162672755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).