(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide

C41H46IN7O5 — CID 164623596

About (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide

(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide (PubChem CID 164623596) has the molecular formula C41H46IN7O5 and a molecular weight of 843.77 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide
• PubChem CID: 164623596
• Molecular Formula: C41H46IN7O5
• Molecular Weight: 843.77 g/mol
• Exact Mass: 843.26
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide
• SMILES: CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(N)=O
• InChI: InChI=1S/C41H46IN7O5/c1-25(50)46-35(21-26-14-17-31(42)18-15-26)39(52)48-36(22-27-13-16-28-8-2-3-9-29(28)20-27)40(53)49-37(23-30-24-45-33-11-5-4-10-32(30)33)41(54)47-34(38(44)51)12-6-7-19-43/h2-5,8-11,13-18,20,24,34-37,45H,6-7,12,19,21-23,43H2,1H3,(H2,44,51)(H,46,50)(H,47,54)(H,48,52)(H,49,53)/t34-,35-,36-,37+/m1/s1
• InChIKey: KJJYWTBWCJTCNW-BWFYGAPHSA-N
• XLogP: 3.53
• TPSA: 201.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.77
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide (CID 164623596) is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide is CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(N)=O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide?

The InChIKey is KJJYWTBWCJTCNW-BWFYGAPHSA-N. The full InChI is InChI=1S/C41H46IN7O5/c1-25(50)46-35(21-26-14-17-31(42)18-15-26)39(52)48-36(22-27-13-16-28-8-2-3-9-29(28)20-27)40(53)49-37(23-30-24-45-33-11-5-4-10-32(30)33)41(54)47-34(38(44)51)12-6-7-19-43/h2-5,8-11,13-18,20,24,34-37,45H,6-7,12,19,21-23,43H2,1H3,(H2,44,51)(H,46,50)(H,47,54)(H,48,52)(H,49,53)/t34-,35-,36-,37+/m1/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide?

(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide has a molecular weight of 843.77 g/mol, XLogP of 3.53, 18 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide is sourced from PubChem (CID 164623596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).