(2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide

C26H38N6O7 — CID 66634392

About (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide

(2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide (PubChem CID 66634392) has the molecular formula C26H38N6O7 and a molecular weight of 546.63 g/mol. Its IUPAC name is (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide.

Molecular Properties

• Compound Name: (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide
• PubChem CID: 66634392
• Molecular Formula: C26H38N6O7
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.28
• IUPAC Name: (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide
• SMILES: NCCCCCCNC(=O)[C@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C26H38N6O7/c27-14-4-1-2-5-16-29-26(39)19(30-21(34)13-18-32-24(37)10-11-25(32)38)7-3-6-15-28-20(33)12-17-31-22(35)8-9-23(31)36/h8-11,19H,1-7,12-18,27H2,(H,28,33)(H,29,39)(H,30,34)/t19-/m0/s1
• InChIKey: FLFYVGMUAROSCQ-IBGZPJMESA-N
• XLogP: -0.98
• TPSA: 188.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide?

The IUPAC name of (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide (CID 66634392) is (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide.

What is the SMILES notation for (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide?

The canonical SMILES for (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide is NCCCCCCNC(=O)[C@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide?

The InChIKey is FLFYVGMUAROSCQ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H38N6O7/c27-14-4-1-2-5-16-29-26(39)19(30-21(34)13-18-32-24(37)10-11-25(32)38)7-3-6-15-28-20(33)12-17-31-22(35)8-9-23(31)36/h8-11,19H,1-7,12-18,27H2,(H,28,33)(H,29,39)(H,30,34)/t19-/m0/s1.

What are the key properties of (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide?

(2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide has a molecular weight of 546.63 g/mol, XLogP of -0.98, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide is sourced from PubChem (CID 66634392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).