methyl 3-[2-[4-[acetyl-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-4-oxobutyl]amino]butanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate

C30H53N5O11 — CID 59248902

About methyl 3-[2-[4-[acetyl-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-4-oxobutyl]amino]butanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate

methyl 3-[2-[4-[acetyl-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-4-oxobutyl]amino]butanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate (PubChem CID 59248902) has the molecular formula C30H53N5O11 and a molecular weight of 659.78 g/mol. Its IUPAC name is methyl 3-[2-[4-[acetyl-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-4-oxobutyl]amino]butanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[4-[acetyl-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-4-oxobutyl]amino]butanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
• PubChem CID: 59248902
• Molecular Formula: C30H53N5O11
• Molecular Weight: 659.78 g/mol
• Exact Mass: 659.37
• IUPAC Name: methyl 3-[2-[4-[acetyl-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-4-oxobutyl]amino]butanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
• SMILES: COC(=O)CCN(CCNC(=O)CCCN(CCCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)C(C)=O)CCC(=O)OC
• InChI: InChI=1S/C30H53N5O11/c1-24(36)35(16-6-8-25(37)31-14-22-33(18-10-27(39)43-2)19-11-28(40)44-3)17-7-9-26(38)32-15-23-34(20-12-29(41)45-4)21-13-30(42)46-5/h6-23H2,1-5H3,(H,31,37)(H,32,38)
• InChIKey: AOPQSZHHKQDLCK-UHFFFAOYSA-N
• XLogP: -0.52
• TPSA: 190.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-[acetyl-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-4-oxobutyl]amino]butanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?

The IUPAC name of methyl 3-[2-[4-[acetyl-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-4-oxobutyl]amino]butanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate (CID 59248902) is methyl 3-[2-[4-[acetyl-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-4-oxobutyl]amino]butanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate.

What is the SMILES notation for methyl 3-[2-[4-[acetyl-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-4-oxobutyl]amino]butanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?

The canonical SMILES for methyl 3-[2-[4-[acetyl-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-4-oxobutyl]amino]butanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate is COC(=O)CCN(CCNC(=O)CCCN(CCCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)C(C)=O)CCC(=O)OC.

What is the InChIKey of methyl 3-[2-[4-[acetyl-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-4-oxobutyl]amino]butanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?

The InChIKey is AOPQSZHHKQDLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N5O11/c1-24(36)35(16-6-8-25(37)31-14-22-33(18-10-27(39)43-2)19-11-28(40)44-3)17-7-9-26(38)32-15-23-34(20-12-29(41)45-4)21-13-30(42)46-5/h6-23H2,1-5H3,(H,31,37)(H,32,38).

What are the key properties of methyl 3-[2-[4-[acetyl-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-4-oxobutyl]amino]butanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?

methyl 3-[2-[4-[acetyl-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-4-oxobutyl]amino]butanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate has a molecular weight of 659.78 g/mol, XLogP of -0.52, 26 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[4-[acetyl-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-4-oxobutyl]amino]butanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 59248902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).