4-amino-1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(1,3-dihydroxypropan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid

C39H59N7O8 — CID 139367147

About 4-amino-1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(1,3-dihydroxypropan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid

4-amino-1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(1,3-dihydroxypropan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid (PubChem CID 139367147) has the molecular formula C39H59N7O8 and a molecular weight of 753.94 g/mol. Its IUPAC name is 4-amino-1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(1,3-dihydroxypropan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-amino-1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(1,3-dihydroxypropan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid
• PubChem CID: 139367147
• Molecular Formula: C39H59N7O8
• Molecular Weight: 753.94 g/mol
• Exact Mass: 753.44
• IUPAC Name: 4-amino-1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(1,3-dihydroxypropan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCNC(CO)CO)C(=O)N1CCC(N)(C(=O)O)CC1
• InChI: InChI=1S/C39H59N7O8/c1-26(2)21-32(45-36(51)33(23-28-13-7-4-8-14-28)44-34(49)30(40)22-27-11-5-3-6-12-27)35(50)43-31(15-9-10-18-42-29(24-47)25-48)37(52)46-19-16-39(41,17-20-46)38(53)54/h3-8,11-14,26,29-33,42,47-48H,9-10,15-25,40-41H2,1-2H3,(H,43,50)(H,44,49)(H,45,51)(H,53,54)
• InChIKey: WGVPKPJIILMCOA-UHFFFAOYSA-N
• XLogP: -0.18
• TPSA: 249.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.94
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(1,3-dihydroxypropan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-amino-1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(1,3-dihydroxypropan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid (CID 139367147) is 4-amino-1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(1,3-dihydroxypropan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-amino-1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(1,3-dihydroxypropan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-amino-1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(1,3-dihydroxypropan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCNC(CO)CO)C(=O)N1CCC(N)(C(=O)O)CC1.

What is the InChIKey of 4-amino-1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(1,3-dihydroxypropan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid?

The InChIKey is WGVPKPJIILMCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N7O8/c1-26(2)21-32(45-36(51)33(23-28-13-7-4-8-14-28)44-34(49)30(40)22-27-11-5-3-6-12-27)35(50)43-31(15-9-10-18-42-29(24-47)25-48)37(52)46-19-16-39(41,17-20-46)38(53)54/h3-8,11-14,26,29-33,42,47-48H,9-10,15-25,40-41H2,1-2H3,(H,43,50)(H,44,49)(H,45,51)(H,53,54).

What are the key properties of 4-amino-1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(1,3-dihydroxypropan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid?

4-amino-1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(1,3-dihydroxypropan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid has a molecular weight of 753.94 g/mol, XLogP of -0.18, 22 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(1,3-dihydroxypropan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 139367147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).