(3R)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-[[4-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid

C31H48N6O9 — CID 170256914

About (3R)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-[[4-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid

(3R)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-[[4-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (PubChem CID 170256914) has the molecular formula C31H48N6O9 and a molecular weight of 648.76 g/mol. Its IUPAC name is (3R)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-[[4-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-[[4-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 170256914
• Molecular Formula: C31H48N6O9
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.35
• IUPAC Name: (3R)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-[[4-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
• SMILES: CNCCCOCCOCCOCCCNC(=O)CCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
• InChI: InChI=1S/C31H48N6O9/c1-32-11-5-13-44-15-17-46-18-16-45-14-6-12-34-27(38)9-10-28(39)36-26(20-29(40)41)31(43)37-25(30(42)33-2)19-22-21-35-24-8-4-3-7-23(22)24/h3-4,7-8,21,25-26,32,35H,5-6,9-20H2,1-2H3,(H,33,42)(H,34,38)(H,36,39)(H,37,43)(H,40,41)/t25-,26+/m0/s1
• InChIKey: SJYGZGCOQRTVQA-IZZNHLLZSA-N
• XLogP: -0.15
• TPSA: 209.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-[[4-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3R)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-[[4-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (CID 170256914) is (3R)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-[[4-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-[[4-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3R)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-[[4-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is CNCCCOCCOCCOCCCNC(=O)CCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC.

What is the InChIKey of (3R)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-[[4-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is SJYGZGCOQRTVQA-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H48N6O9/c1-32-11-5-13-44-15-17-46-18-16-45-14-6-12-34-27(38)9-10-28(39)36-26(20-29(40)41)31(43)37-25(30(42)33-2)19-22-21-35-24-8-4-3-7-23(22)24/h3-4,7-8,21,25-26,32,35H,5-6,9-20H2,1-2H3,(H,33,42)(H,34,38)(H,36,39)(H,37,43)(H,40,41)/t25-,26+/m0/s1.

What are the key properties of (3R)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-[[4-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

(3R)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-[[4-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 648.76 g/mol, XLogP of -0.15, 25 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-[[4-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 170256914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).