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

C29H36N6O3 — CID 10918327

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

N-[(2R)-1-[[(2R)-2-acetamido-1-(1H-indol-3-yl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide (PubChem CID 10918327) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-2-acetamido-1-(1H-indol-3-yl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2R)-2-acetamido-1-(1H-indol-3-yl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide
• PubChem CID: 10918327
• Molecular Formula: C29H36N6O3
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.28
• IUPAC Name: N-[(2R)-1-[[(2R)-2-acetamido-1-(1H-indol-3-yl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide
• SMILES: CNC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@](C)(Cc1c[nH]c2ccccc12)NC(C)=O
• InChI: InChI=1S/C29H36N6O3/c1-18(36)34-29(4,15-20-17-32-24-13-9-7-11-22(20)24)35-26(37)25(33-27(38)28(2,3)30-5)14-19-16-31-23-12-8-6-10-21(19)23/h6-13,16-17,25,30-32H,14-15H2,1-5H3,(H,33,38)(H,34,36)(H,35,37)/t25-,29-/m1/s1
• InChIKey: QRFLMSSORIXDEX-VAVYLYDRSA-N
• XLogP: 2.89
• TPSA: 130.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

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)-1-[[(2R)-2-acetamido-1-(1H-indol-3-yl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide?

The IUPAC name of N-[(2R)-1-[[(2R)-2-acetamido-1-(1H-indol-3-yl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide (CID 10918327) is N-[(2R)-1-[[(2R)-2-acetamido-1-(1H-indol-3-yl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide.

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

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

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

The InChIKey is QRFLMSSORIXDEX-VAVYLYDRSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-18(36)34-29(4,15-20-17-32-24-13-9-7-11-22(20)24)35-26(37)25(33-27(38)28(2,3)30-5)14-19-16-31-23-12-8-6-10-21(19)23/h6-13,16-17,25,30-32H,14-15H2,1-5H3,(H,33,38)(H,34,36)(H,35,37)/t25-,29-/m1/s1.

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

N-[(2R)-1-[[(2R)-2-acetamido-1-(1H-indol-3-yl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide has a molecular weight of 516.65 g/mol, XLogP of 2.89, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2R)-2-acetamido-1-(1H-indol-3-yl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide is sourced from PubChem (CID 10918327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).