(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide

C32H45I2N11O5 — CID 164610510

About (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 164610510) has the molecular formula C32H45I2N11O5 and a molecular weight of 917.59 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 164610510
• Molecular Formula: C32H45I2N11O5
• Molecular Weight: 917.59 g/mol
• Exact Mass: 917.17
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C32H45I2N11O5/c1-18(46)42-25(16-19-6-10-21(33)11-7-19)29(49)44-24(5-3-15-41-32(38)39)28(48)45-26(17-20-8-12-22(34)13-9-20)30(50)43-23(27(35)47)4-2-14-40-31(36)37/h6-13,23-26H,2-5,14-17H2,1H3,(H2,35,47)(H,42,46)(H,43,50)(H,44,49)(H,45,48)(H4,36,37,40)(H4,38,39,41)/t23-,24-,25+,26+/m0/s1
• InChIKey: LEUXLENUTCCIOY-QEGGNFSNSA-N
• XLogP: -0.77
• TPSA: 288.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.59
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	9
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 (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 164610510) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

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

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is LEUXLENUTCCIOY-QEGGNFSNSA-N. The full InChI is InChI=1S/C32H45I2N11O5/c1-18(46)42-25(16-19-6-10-21(33)11-7-19)29(49)44-24(5-3-15-41-32(38)39)28(48)45-26(17-20-8-12-22(34)13-9-20)30(50)43-23(27(35)47)4-2-14-40-31(36)37/h6-13,23-26H,2-5,14-17H2,1H3,(H2,35,47)(H,42,46)(H,43,50)(H,44,49)(H,45,48)(H4,36,37,40)(H4,38,39,41)/t23-,24-,25+,26+/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 917.59 g/mol, XLogP of -0.77, 20 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 164610510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).