(2S)-5-[4-[2-[3-butan-2-ylimino-6-(diethylamino)-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-N-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethyl]-5-oxo-2-[[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]pentanamide

C60H89N7O11 — CID 59866642

About (2S)-5-[4-[2-[3-butan-2-ylimino-6-(diethylamino)-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-N-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethyl]-5-oxo-2-[[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]pentanamide

(2S)-5-[4-[2-[3-butan-2-ylimino-6-(diethylamino)-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-N-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethyl]-5-oxo-2-[[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]pentanamide (PubChem CID 59866642) has the molecular formula C60H89N7O11 and a molecular weight of 1084.41 g/mol. Its IUPAC name is (2S)-5-[4-[2-[3-butan-2-ylimino-6-(diethylamino)-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-N-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethyl]-5-oxo-2-[[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-[4-[2-[3-butan-2-ylimino-6-(diethylamino)-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-N-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethyl]-5-oxo-2-[[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]pentanamide
• PubChem CID: 59866642
• Molecular Formula: C60H89N7O11
• Molecular Weight: 1084.41 g/mol
• Exact Mass: 1083.66
• IUPAC Name: (2S)-5-[4-[2-[3-butan-2-ylimino-6-(diethylamino)-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-N-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethyl]-5-oxo-2-[[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]pentanamide
• SMILES: CCC(C)/N=C1\C=CC2=C(c3ccccc3C(=O)N3CCN(C(=O)CC[C@H](NC(=O)COCCOCCOCCNC(C)C)C(=O)NCCOCCOCCOCC(=O)C(C)C)CC3)c3ccc(N(CC)CC)cc3CC2=C1
• InChI: InChI=1S/C60H89N7O11/c1-9-45(8)63-48-16-18-50-46(39-48)38-47-40-49(65(10-2)11-3)17-19-51(47)58(50)52-14-12-13-15-53(52)60(72)67-26-24-66(25-27-67)57(70)21-20-54(64-56(69)42-78-37-35-76-32-30-73-28-22-61-44(6)7)59(71)62-23-29-74-31-33-75-34-36-77-41-55(68)43(4)5/h12-19,39-40,43-45,54,61H,9-11,20-38,41-42H2,1-8H3,(H,62,71)(H,64,69)/b63-48+/t45?,54-/m0/s1
• InChIKey: LQJMPAQDFGYTAN-ORADEBSSSA-N
• XLogP: 5.61
• TPSA: 198.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.41
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[4-[2-[3-butan-2-ylimino-6-(diethylamino)-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-N-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethyl]-5-oxo-2-[[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]pentanamide?

The IUPAC name of (2S)-5-[4-[2-[3-butan-2-ylimino-6-(diethylamino)-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-N-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethyl]-5-oxo-2-[[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]pentanamide (CID 59866642) is (2S)-5-[4-[2-[3-butan-2-ylimino-6-(diethylamino)-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-N-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethyl]-5-oxo-2-[[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]pentanamide.

What is the SMILES notation for (2S)-5-[4-[2-[3-butan-2-ylimino-6-(diethylamino)-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-N-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethyl]-5-oxo-2-[[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]pentanamide?

The canonical SMILES for (2S)-5-[4-[2-[3-butan-2-ylimino-6-(diethylamino)-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-N-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethyl]-5-oxo-2-[[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]pentanamide is CCC(C)/N=C1\C=CC2=C(c3ccccc3C(=O)N3CCN(C(=O)CC[C@H](NC(=O)COCCOCCOCCNC(C)C)C(=O)NCCOCCOCCOCC(=O)C(C)C)CC3)c3ccc(N(CC)CC)cc3CC2=C1.

What is the InChIKey of (2S)-5-[4-[2-[3-butan-2-ylimino-6-(diethylamino)-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-N-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethyl]-5-oxo-2-[[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]pentanamide?

The InChIKey is LQJMPAQDFGYTAN-ORADEBSSSA-N. The full InChI is InChI=1S/C60H89N7O11/c1-9-45(8)63-48-16-18-50-46(39-48)38-47-40-49(65(10-2)11-3)17-19-51(47)58(50)52-14-12-13-15-53(52)60(72)67-26-24-66(25-27-67)57(70)21-20-54(64-56(69)42-78-37-35-76-32-30-73-28-22-61-44(6)7)59(71)62-23-29-74-31-33-75-34-36-77-41-55(68)43(4)5/h12-19,39-40,43-45,54,61H,9-11,20-38,41-42H2,1-8H3,(H,62,71)(H,64,69)/b63-48+/t45?,54-/m0/s1.

What are the key properties of (2S)-5-[4-[2-[3-butan-2-ylimino-6-(diethylamino)-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-N-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethyl]-5-oxo-2-[[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]pentanamide?

(2S)-5-[4-[2-[3-butan-2-ylimino-6-(diethylamino)-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-N-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethyl]-5-oxo-2-[[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]pentanamide has a molecular weight of 1084.41 g/mol, XLogP of 5.61, 36 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[4-[2-[3-butan-2-ylimino-6-(diethylamino)-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-N-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethyl]-5-oxo-2-[[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]pentanamide is sourced from PubChem (CID 59866642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).