N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-2-(methylamino)propanamide

C28H34N6O3 — CID 24848867

About N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-2-(methylamino)propanamide

N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-2-(methylamino)propanamide (PubChem CID 24848867) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-2-(methylamino)propanamide
• PubChem CID: 24848867
• Molecular Formula: C28H34N6O3
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.27
• IUPAC Name: N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-2-(methylamino)propanamide
• SMILES: CNC(C)(C)C(=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O
• InChI: InChI=1S/C28H34N6O3/c1-17(35)32-25(14-19-16-31-23-12-8-6-10-21(19)23)33-24(26(36)34-27(37)28(2,3)29-4)13-18-15-30-22-11-7-5-9-20(18)22/h5-12,15-16,24-25,29-31,33H,13-14H2,1-4H3,(H,32,35)(H,34,36,37)/t24-,25+/m1/s1
• InChIKey: WUVPSCFTCBZECU-RPBOFIJWSA-N
• XLogP: 2.50
• TPSA: 130.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-2-(methylamino)propanamide?

The IUPAC name of N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-2-(methylamino)propanamide (CID 24848867) is N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-2-(methylamino)propanamide.

What is the SMILES notation for N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-2-(methylamino)propanamide?

The canonical SMILES for N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-2-(methylamino)propanamide is CNC(C)(C)C(=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O.

What is the InChIKey of N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-2-(methylamino)propanamide?

The InChIKey is WUVPSCFTCBZECU-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-17(35)32-25(14-19-16-31-23-12-8-6-10-21(19)23)33-24(26(36)34-27(37)28(2,3)29-4)13-18-15-30-22-11-7-5-9-20(18)22/h5-12,15-16,24-25,29-31,33H,13-14H2,1-4H3,(H,32,35)(H,34,36,37)/t24-,25+/m1/s1.

What are the key properties of N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-2-(methylamino)propanamide?

N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-2-(methylamino)propanamide has a molecular weight of 502.62 g/mol, XLogP of 2.50, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-2-(methylamino)propanamide is sourced from PubChem (CID 24848867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).