2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenyl-N-[1-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]propanamide

C34H50N6O5S — CID 20663624

About 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenyl-N-[1-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]propanamide

2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenyl-N-[1-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]propanamide (PubChem CID 20663624) has the molecular formula C34H50N6O5S and a molecular weight of 654.88 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenyl-N-[1-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenyl-N-[1-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]propanamide
• PubChem CID: 20663624
• Molecular Formula: C34H50N6O5S
• Molecular Weight: 654.88 g/mol
• Exact Mass: 654.36
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenyl-N-[1-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]propanamide
• SMILES: CC(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CS)NC(=O)CNC(=O)CN
• InChI: InChI=1S/C34H50N6O5S/c1-24(19-27-10-12-28(13-11-27)45-18-6-5-7-25-14-16-36-17-15-25)38-33(43)29(20-26-8-3-2-4-9-26)40-34(44)30(23-46)39-32(42)22-37-31(41)21-35/h2-4,8-13,24-25,29-30,36,46H,5-7,14-23,35H2,1H3,(H,37,41)(H,38,43)(H,39,42)(H,40,44)
• InChIKey: RYYPYPVXABWTGV-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 163.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.88
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenyl-N-[1-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]propanamide?

The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenyl-N-[1-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]propanamide (CID 20663624) is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenyl-N-[1-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]propanamide.

What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenyl-N-[1-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]propanamide?

The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenyl-N-[1-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]propanamide is CC(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CS)NC(=O)CNC(=O)CN.

What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenyl-N-[1-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]propanamide?

The InChIKey is RYYPYPVXABWTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N6O5S/c1-24(19-27-10-12-28(13-11-27)45-18-6-5-7-25-14-16-36-17-15-25)38-33(43)29(20-26-8-3-2-4-9-26)40-34(44)30(23-46)39-32(42)22-37-31(41)21-35/h2-4,8-13,24-25,29-30,36,46H,5-7,14-23,35H2,1H3,(H,37,41)(H,38,43)(H,39,42)(H,40,44).

What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenyl-N-[1-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]propanamide?

2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenyl-N-[1-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]propanamide has a molecular weight of 654.88 g/mol, XLogP of 1.50, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenyl-N-[1-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]propanamide is sourced from PubChem (CID 20663624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).