ethyl 2-[(2-amino-3-methylbutanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate

C22H33Cl2N5O3 — CID 175540903

IUPACethyl 2-[(2-amino-3-methylbutanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate
SMILESCCOC(=O)C(Cc1nc2cc(N(CCCl)CCCl)ccc2n1C)NC(=O)C(N)C(C)C
InChIInChI=1S/C22H33Cl2N5O3/c1-5-32-22(31)17(27-21(30)20(25)14(2)3)13-19-26-16-12-15(6-7-18(16)28(19)4)29(10-8-23)11-9-24/h6-7,12,14,17,20H,5,8-11,13,25H2,1-4H3,(H,27,30)
InChIKeyRFYKSQSXMFTWIA-UHFFFAOYSA-N
MW486.44 g/mol
LogP2.43
Rot. Bonds12

About ethyl 2-[(2-amino-3-methylbutanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate

ethyl 2-[(2-amino-3-methylbutanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate (PubChem CID 175540903) has the molecular formula C22H33Cl2N5O3 and a molecular weight of 486.44 g/mol. Its IUPAC name is ethyl 2-[(2-amino-3-methylbutanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-3-methylbutanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate
PubChem CID175540903
Molecular FormulaC22H33Cl2N5O3
Molecular Weight486.44 g/mol
Exact Mass485.20
IUPAC Nameethyl 2-[(2-amino-3-methylbutanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate
SMILESCCOC(=O)C(Cc1nc2cc(N(CCCl)CCCl)ccc2n1C)NC(=O)C(N)C(C)C
InChIInChI=1S/C22H33Cl2N5O3/c1-5-32-22(31)17(27-21(30)20(25)14(2)3)13-19-26-16-12-15(6-7-18(16)28(19)4)29(10-8-23)11-9-24/h6-7,12,14,17,20H,5,8-11,13,25H2,1-4H3,(H,27,30)
InChIKeyRFYKSQSXMFTWIA-UHFFFAOYSA-N
XLogP2.43
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-amino-3-methylbutanoyl)amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 175540911
ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate;dihydrochloride
CID 175541056
ethyl (2S)-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 171477707
ethyl 2-[[2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 175540909
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate;dihydrochloride
CID 171477655
ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate;dihydrochloride
CID 175541022
2-[(2-amino-4-methylpentanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid
CID 175540913
methyl 2-[[2-amino-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoyl]amino]-4-methylpentanoate;dihydrochloride
CID 175541028
ethyl (2S)-2-[[(2S)-2-acetamido-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride
CID 171477650
2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid
CID 175540965
ethyl (2S)-2-[(2R)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]oxy-4-methylpentanoate
CID 167238292
ethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
CID 24832845

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-3-methylbutanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate?
The IUPAC name of ethyl 2-[(2-amino-3-methylbutanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate (CID 175540903) is ethyl 2-[(2-amino-3-methylbutanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate.
What is the SMILES notation for ethyl 2-[(2-amino-3-methylbutanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate?
The canonical SMILES for ethyl 2-[(2-amino-3-methylbutanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate is CCOC(=O)C(Cc1nc2cc(N(CCCl)CCCl)ccc2n1C)NC(=O)C(N)C(C)C.
What is the InChIKey of ethyl 2-[(2-amino-3-methylbutanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate?
The InChIKey is RFYKSQSXMFTWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33Cl2N5O3/c1-5-32-22(31)17(27-21(30)20(25)14(2)3)13-19-26-16-12-15(6-7-18(16)28(19)4)29(10-8-23)11-9-24/h6-7,12,14,17,20H,5,8-11,13,25H2,1-4H3,(H,27,30).
What are the key properties of ethyl 2-[(2-amino-3-methylbutanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate?
ethyl 2-[(2-amino-3-methylbutanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate has a molecular weight of 486.44 g/mol, XLogP of 2.43, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-3-methylbutanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate is sourced from PubChem (CID 175540903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).