(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide

C34H48N6O2 — CID 138706600

About (2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide

(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 138706600) has the molecular formula C34H48N6O2 and a molecular weight of 572.80 g/mol. Its IUPAC name is (2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
• PubChem CID: 138706600
• Molecular Formula: C34H48N6O2
• Molecular Weight: 572.80 g/mol
• Exact Mass: 572.38
• IUPAC Name: (2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
• SMILES: N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C34H48N6O2/c35-29(21-25-23-39-31-17-11-9-15-27(25)31)33(41)37-19-13-7-5-3-1-2-4-6-8-14-20-38-34(42)30(36)22-26-24-40-32-18-12-10-16-28(26)32/h9-12,15-18,23-24,29-30,39-40H,1-8,13-14,19-22,35-36H2,(H,37,41)(H,38,42)/t29-,30+
• InChIKey: DRSMFEMLWYXOMS-RNPORBBMSA-N
• XLogP: 5.22
• TPSA: 141.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.80
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide?

The IUPAC name of (2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide (CID 138706600) is (2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide.

What is the SMILES notation for (2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide?

The canonical SMILES for (2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide is N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.

What is the InChIKey of (2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide?

The InChIKey is DRSMFEMLWYXOMS-RNPORBBMSA-N. The full InChI is InChI=1S/C34H48N6O2/c35-29(21-25-23-39-31-17-11-9-15-27(25)31)33(41)37-19-13-7-5-3-1-2-4-6-8-14-20-38-34(42)30(36)22-26-24-40-32-18-12-10-16-28(26)32/h9-12,15-18,23-24,29-30,39-40H,1-8,13-14,19-22,35-36H2,(H,37,41)(H,38,42)/t29-,30+.

What are the key properties of (2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide?

(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 572.80 g/mol, XLogP of 5.22, 19 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 138706600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).