2-[2-(2-acetamidoethoxy)ethoxy]-N-[(5R,12S)-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxo-5-[2-(2-oxopropylamino)acetyl]tridecyl]acetamide;(2S)-8-(2-ethoxyethoxy)-2-(octadecanoylamino)-5-oxooctanoic acid

C61H109N7O14 — CID 159440784

About 2-[2-(2-acetamidoethoxy)ethoxy]-N-[(5R,12S)-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxo-5-[2-(2-oxopropylamino)acetyl]tridecyl]acetamide;(2S)-8-(2-ethoxyethoxy)-2-(octadecanoylamino)-5-oxooctanoic acid

2-[2-(2-acetamidoethoxy)ethoxy]-N-[(5R,12S)-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxo-5-[2-(2-oxopropylamino)acetyl]tridecyl]acetamide;(2S)-8-(2-ethoxyethoxy)-2-(octadecanoylamino)-5-oxooctanoic acid (PubChem CID 159440784) has the molecular formula C61H109N7O14 and a molecular weight of 1164.58 g/mol. Its IUPAC name is 2-[2-(2-acetamidoethoxy)ethoxy]-N-[(5R,12S)-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxo-5-[2-(2-oxopropylamino)acetyl]tridecyl]acetamide;(2S)-8-(2-ethoxyethoxy)-2-(octadecanoylamino)-5-oxooctanoic acid.

Molecular Properties

• Compound Name: 2-[2-(2-acetamidoethoxy)ethoxy]-N-[(5R,12S)-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxo-5-[2-(2-oxopropylamino)acetyl]tridecyl]acetamide;(2S)-8-(2-ethoxyethoxy)-2-(octadecanoylamino)-5-oxooctanoic acid
• PubChem CID: 159440784
• Molecular Formula: C61H109N7O14
• Molecular Weight: 1164.58 g/mol
• Exact Mass: 1163.80
• IUPAC Name: 2-[2-(2-acetamidoethoxy)ethoxy]-N-[(5R,12S)-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxo-5-[2-(2-oxopropylamino)acetyl]tridecyl]acetamide;(2S)-8-(2-ethoxyethoxy)-2-(octadecanoylamino)-5-oxooctanoic acid
• SMILES: CC(=O)CNCC(=O)[C@H](CCCCNC(=O)COCCOCCNC(C)=O)CCC(=O)C(C)(C)CC(=O)[C@@H](N)Cc1cnc[nH]1.CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CCCOCCOCC)C(=O)O
• InChI: InChI=1S/C31H52N6O8.C30H57NO6/c1-22(38)17-33-19-28(41)24(7-5-6-10-36-30(43)20-45-14-13-44-12-11-35-23(2)39)8-9-29(42)31(3,4)16-27(40)26(32)15-25-18-34-21-37-25;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(33)31-28(30(34)35)23-22-27(32)20-19-24-37-26-25-36-4-2/h18,21,24,26,33H,5-17,19-20,32H2,1-4H3,(H,34,37)(H,35,39)(H,36,43);28H,3-26H2,1-2H3,(H,31,33)(H,34,35)/t24-,26+;28-/m10/s1
• InChIKey: LSDJOUPDCHJJTA-MMLDSMLHSA-N
• XLogP: 7.43
• TPSA: 313.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 56
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1164.58
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetamidoethoxy)ethoxy]-N-[(5R,12S)-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxo-5-[2-(2-oxopropylamino)acetyl]tridecyl]acetamide;(2S)-8-(2-ethoxyethoxy)-2-(octadecanoylamino)-5-oxooctanoic acid?

The IUPAC name of 2-[2-(2-acetamidoethoxy)ethoxy]-N-[(5R,12S)-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxo-5-[2-(2-oxopropylamino)acetyl]tridecyl]acetamide;(2S)-8-(2-ethoxyethoxy)-2-(octadecanoylamino)-5-oxooctanoic acid (CID 159440784) is 2-[2-(2-acetamidoethoxy)ethoxy]-N-[(5R,12S)-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxo-5-[2-(2-oxopropylamino)acetyl]tridecyl]acetamide;(2S)-8-(2-ethoxyethoxy)-2-(octadecanoylamino)-5-oxooctanoic acid.

What is the SMILES notation for 2-[2-(2-acetamidoethoxy)ethoxy]-N-[(5R,12S)-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxo-5-[2-(2-oxopropylamino)acetyl]tridecyl]acetamide;(2S)-8-(2-ethoxyethoxy)-2-(octadecanoylamino)-5-oxooctanoic acid?

The canonical SMILES for 2-[2-(2-acetamidoethoxy)ethoxy]-N-[(5R,12S)-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxo-5-[2-(2-oxopropylamino)acetyl]tridecyl]acetamide;(2S)-8-(2-ethoxyethoxy)-2-(octadecanoylamino)-5-oxooctanoic acid is CC(=O)CNCC(=O)[C@H](CCCCNC(=O)COCCOCCNC(C)=O)CCC(=O)C(C)(C)CC(=O)[C@@H](N)Cc1cnc[nH]1.CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CCCOCCOCC)C(=O)O.

What is the InChIKey of 2-[2-(2-acetamidoethoxy)ethoxy]-N-[(5R,12S)-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxo-5-[2-(2-oxopropylamino)acetyl]tridecyl]acetamide;(2S)-8-(2-ethoxyethoxy)-2-(octadecanoylamino)-5-oxooctanoic acid?

The InChIKey is LSDJOUPDCHJJTA-MMLDSMLHSA-N. The full InChI is InChI=1S/C31H52N6O8.C30H57NO6/c1-22(38)17-33-19-28(41)24(7-5-6-10-36-30(43)20-45-14-13-44-12-11-35-23(2)39)8-9-29(42)31(3,4)16-27(40)26(32)15-25-18-34-21-37-25;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(33)31-28(30(34)35)23-22-27(32)20-19-24-37-26-25-36-4-2/h18,21,24,26,33H,5-17,19-20,32H2,1-4H3,(H,34,37)(H,35,39)(H,36,43);28H,3-26H2,1-2H3,(H,31,33)(H,34,35)/t24-,26+;28-/m10/s1.

What are the key properties of 2-[2-(2-acetamidoethoxy)ethoxy]-N-[(5R,12S)-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxo-5-[2-(2-oxopropylamino)acetyl]tridecyl]acetamide;(2S)-8-(2-ethoxyethoxy)-2-(octadecanoylamino)-5-oxooctanoic acid?

2-[2-(2-acetamidoethoxy)ethoxy]-N-[(5R,12S)-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxo-5-[2-(2-oxopropylamino)acetyl]tridecyl]acetamide;(2S)-8-(2-ethoxyethoxy)-2-(octadecanoylamino)-5-oxooctanoic acid has a molecular weight of 1164.58 g/mol, XLogP of 7.43, 56 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-acetamidoethoxy)ethoxy]-N-[(5R,12S)-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxo-5-[2-(2-oxopropylamino)acetyl]tridecyl]acetamide;(2S)-8-(2-ethoxyethoxy)-2-(octadecanoylamino)-5-oxooctanoic acid is sourced from PubChem (CID 159440784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).