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

C33H46IN11O5 — CID 155543031

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

(3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 155543031) has the molecular formula C33H46IN11O5 and a molecular weight of 803.71 g/mol. Its IUPAC name is (3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 155543031
• Molecular Formula: C33H46IN11O5
• Molecular Weight: 803.71 g/mol
• Exact Mass: 803.27
• IUPAC Name: (3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
• InChI: InChI=1S/C33H46IN11O5/c1-19(46)42-24(8-4-14-40-32(36)37)29(48)43-25(9-5-15-41-33(38)39)30(49)44-26(16-20-10-12-23(34)13-11-20)31(50)45-18-22-7-3-2-6-21(22)17-27(45)28(35)47/h2-3,6-7,10-13,24-27H,4-5,8-9,14-18H2,1H3,(H2,35,47)(H,42,46)(H,43,48)(H,44,49)(H4,36,37,40)(H4,38,39,41)/t24-,25-,26+,27+/m0/s1
• InChIKey: GYPFKQQJLPOFKF-GWMMUDDPSA-N
• XLogP: -1.15
• TPSA: 279.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.71
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	8
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 155543031) is (3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

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

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

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

The InChIKey is GYPFKQQJLPOFKF-GWMMUDDPSA-N. The full InChI is InChI=1S/C33H46IN11O5/c1-19(46)42-24(8-4-14-40-32(36)37)29(48)43-25(9-5-15-41-33(38)39)30(49)44-26(16-20-10-12-23(34)13-11-20)31(50)45-18-22-7-3-2-6-21(22)17-27(45)28(35)47/h2-3,6-7,10-13,24-27H,4-5,8-9,14-18H2,1H3,(H2,35,47)(H,42,46)(H,43,48)(H,44,49)(H4,36,37,40)(H4,38,39,41)/t24-,25-,26+,27+/m0/s1.

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

(3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 803.71 g/mol, XLogP of -1.15, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 155543031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).