1-N,3-N-bis[(2S)-2-aminopropanoyl]-1-N,3-N-dihexadecylbenzene-1,3-dicarboxamide

C46H82N4O4 — CID 139823943

About 1-N,3-N-bis[(2S)-2-aminopropanoyl]-1-N,3-N-dihexadecylbenzene-1,3-dicarboxamide

1-N,3-N-bis[(2S)-2-aminopropanoyl]-1-N,3-N-dihexadecylbenzene-1,3-dicarboxamide (PubChem CID 139823943) has the molecular formula C46H82N4O4 and a molecular weight of 755.19 g/mol. Its IUPAC name is 1-N,3-N-bis[(2S)-2-aminopropanoyl]-1-N,3-N-dihexadecylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis[(2S)-2-aminopropanoyl]-1-N,3-N-dihexadecylbenzene-1,3-dicarboxamide
• PubChem CID: 139823943
• Molecular Formula: C46H82N4O4
• Molecular Weight: 755.19 g/mol
• Exact Mass: 754.63
• IUPAC Name: 1-N,3-N-bis[(2S)-2-aminopropanoyl]-1-N,3-N-dihexadecylbenzene-1,3-dicarboxamide
• SMILES: CCCCCCCCCCCCCCCCN(C(=O)c1cccc(C(=O)N(CCCCCCCCCCCCCCCC)C(=O)[C@H](C)N)c1)C(=O)[C@H](C)N
• InChI: InChI=1S/C46H82N4O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-49(43(51)39(3)47)45(53)41-34-33-35-42(38-41)46(54)50(44(52)40(4)48)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-35,38-40H,5-32,36-37,47-48H2,1-4H3/t39-,40-/m0/s1
• InChIKey: NTFCVJAOBIJVMJ-ZAQUEYBZSA-N
• XLogP: 11.28
• TPSA: 126.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.19
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[(2S)-2-aminopropanoyl]-1-N,3-N-dihexadecylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis[(2S)-2-aminopropanoyl]-1-N,3-N-dihexadecylbenzene-1,3-dicarboxamide (CID 139823943) is 1-N,3-N-bis[(2S)-2-aminopropanoyl]-1-N,3-N-dihexadecylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis[(2S)-2-aminopropanoyl]-1-N,3-N-dihexadecylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis[(2S)-2-aminopropanoyl]-1-N,3-N-dihexadecylbenzene-1,3-dicarboxamide is CCCCCCCCCCCCCCCCN(C(=O)c1cccc(C(=O)N(CCCCCCCCCCCCCCCC)C(=O)[C@H](C)N)c1)C(=O)[C@H](C)N.

What is the InChIKey of 1-N,3-N-bis[(2S)-2-aminopropanoyl]-1-N,3-N-dihexadecylbenzene-1,3-dicarboxamide?

The InChIKey is NTFCVJAOBIJVMJ-ZAQUEYBZSA-N. The full InChI is InChI=1S/C46H82N4O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-49(43(51)39(3)47)45(53)41-34-33-35-42(38-41)46(54)50(44(52)40(4)48)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-35,38-40H,5-32,36-37,47-48H2,1-4H3/t39-,40-/m0/s1.

What are the key properties of 1-N,3-N-bis[(2S)-2-aminopropanoyl]-1-N,3-N-dihexadecylbenzene-1,3-dicarboxamide?

1-N,3-N-bis[(2S)-2-aminopropanoyl]-1-N,3-N-dihexadecylbenzene-1,3-dicarboxamide has a molecular weight of 755.19 g/mol, XLogP of 11.28, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[(2S)-2-aminopropanoyl]-1-N,3-N-dihexadecylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 139823943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).