methyl 3-[2-[3-[[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]-(2-chloroethyl)amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate

C28H50ClN5O10 — CID 134432785

About methyl 3-[2-[3-[[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]-(2-chloroethyl)amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate

methyl 3-[2-[3-[[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]-(2-chloroethyl)amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate (PubChem CID 134432785) has the molecular formula C28H50ClN5O10 and a molecular weight of 652.19 g/mol. Its IUPAC name is methyl 3-[2-[3-[[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]-(2-chloroethyl)amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[3-[[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]-(2-chloroethyl)amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
• PubChem CID: 134432785
• Molecular Formula: C28H50ClN5O10
• Molecular Weight: 652.19 g/mol
• Exact Mass: 651.32
• IUPAC Name: methyl 3-[2-[3-[[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]-(2-chloroethyl)amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
• SMILES: COC(=O)CCN(CCNC(=O)CCN(CCCl)CCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)CCC(=O)OC
• InChI: InChI=1S/C28H50ClN5O10/c1-41-25(37)7-16-33(17-8-26(38)42-2)21-12-30-23(35)5-14-32(20-11-29)15-6-24(36)31-13-22-34(18-9-27(39)43-3)19-10-28(40)44-4/h5-22H2,1-4H3,(H,30,35)(H,31,36)
• InChIKey: VDWOGQJEVGWHMX-UHFFFAOYSA-N
• XLogP: -0.60
• TPSA: 173.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.19
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]-(2-chloroethyl)amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?

The IUPAC name of methyl 3-[2-[3-[[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]-(2-chloroethyl)amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate (CID 134432785) is methyl 3-[2-[3-[[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]-(2-chloroethyl)amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate.

What is the SMILES notation for methyl 3-[2-[3-[[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]-(2-chloroethyl)amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?

The canonical SMILES for methyl 3-[2-[3-[[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]-(2-chloroethyl)amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate is COC(=O)CCN(CCNC(=O)CCN(CCCl)CCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)CCC(=O)OC.

What is the InChIKey of methyl 3-[2-[3-[[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]-(2-chloroethyl)amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?

The InChIKey is VDWOGQJEVGWHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50ClN5O10/c1-41-25(37)7-16-33(17-8-26(38)42-2)21-12-30-23(35)5-14-32(20-11-29)15-6-24(36)31-13-22-34(18-9-27(39)43-3)19-10-28(40)44-4/h5-22H2,1-4H3,(H,30,35)(H,31,36).

What are the key properties of methyl 3-[2-[3-[[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]-(2-chloroethyl)amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?

methyl 3-[2-[3-[[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]-(2-chloroethyl)amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate has a molecular weight of 652.19 g/mol, XLogP of -0.60, 26 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[3-[[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]-(2-chloroethyl)amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 134432785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).