ethyl 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetate

C21H30Cl2N4O5 — CID 3103000

IUPACethyl 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CNC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O
InChIInChI=1S/C21H30Cl2N4O5/c1-3-32-20(30)14-24-19(29)13-25-21(31)18(26-15(2)28)12-16-4-6-17(7-5-16)27(10-8-22)11-9-23/h4-7,18H,3,8-14H2,1-2H3,(H,24,29)(H,25,31)(H,26,28)
InChIKeyOPUQLURABKDOAX-UHFFFAOYSA-N
MW489.40 g/mol
LogP0.81
Rot. Bonds14

About ethyl 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetate

ethyl 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetate (PubChem CID 3103000) has the molecular formula C21H30Cl2N4O5 and a molecular weight of 489.40 g/mol. Its IUPAC name is ethyl 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetate
PubChem CID3103000
Molecular FormulaC21H30Cl2N4O5
Molecular Weight489.40 g/mol
Exact Mass488.16
IUPAC Nameethyl 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CNC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O
InChIInChI=1S/C21H30Cl2N4O5/c1-3-32-20(30)14-24-19(29)13-25-21(31)18(26-15(2)28)12-16-4-6-17(7-5-16)27(10-8-22)11-9-23/h4-7,18H,3,8-14H2,1-2H3,(H,24,29)(H,25,31)(H,26,28)
InChIKeyOPUQLURABKDOAX-UHFFFAOYSA-N
XLogP0.81
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetate (CID 3103000) is ethyl 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetate is CCOC(=O)CNC(=O)CNC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O.
What is the InChIKey of ethyl 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetate?
The InChIKey is OPUQLURABKDOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl2N4O5/c1-3-32-20(30)14-24-19(29)13-25-21(31)18(26-15(2)28)12-16-4-6-17(7-5-16)27(10-8-22)11-9-23/h4-7,18H,3,8-14H2,1-2H3,(H,24,29)(H,25,31)(H,26,28).
What are the key properties of ethyl 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetate?
ethyl 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetate has a molecular weight of 489.40 g/mol, XLogP of 0.81, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 3103000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).