ethyl 2-[(2-amino-3-methylbutanoyl)amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate

C23H35Cl2N5O3 — CID 175540911

IUPACethyl 2-[(2-amino-3-methylbutanoyl)amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
SMILESCCOC(=O)C(CCc1nc2cc(N(CCCl)CCCl)ccc2n1C)NC(=O)C(N)C(C)C
InChIInChI=1S/C23H35Cl2N5O3/c1-5-33-23(32)17(28-22(31)21(26)15(2)3)7-9-20-27-18-14-16(6-8-19(18)29(20)4)30(12-10-24)13-11-25/h6,8,14-15,17,21H,5,7,9-13,26H2,1-4H3,(H,28,31)
InChIKeyWNQQOCJCZIMRFX-UHFFFAOYSA-N
MW500.47 g/mol
LogP2.82
Rot. Bonds13

About ethyl 2-[(2-amino-3-methylbutanoyl)amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate

ethyl 2-[(2-amino-3-methylbutanoyl)amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate (PubChem CID 175540911) has the molecular formula C23H35Cl2N5O3 and a molecular weight of 500.47 g/mol. Its IUPAC name is ethyl 2-[(2-amino-3-methylbutanoyl)amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-3-methylbutanoyl)amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
PubChem CID175540911
Molecular FormulaC23H35Cl2N5O3
Molecular Weight500.47 g/mol
Exact Mass499.21
IUPAC Nameethyl 2-[(2-amino-3-methylbutanoyl)amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
SMILESCCOC(=O)C(CCc1nc2cc(N(CCCl)CCCl)ccc2n1C)NC(=O)C(N)C(C)C
InChIInChI=1S/C23H35Cl2N5O3/c1-5-33-23(32)17(28-22(31)21(26)15(2)3)7-9-20-27-18-14-16(6-8-19(18)29(20)4)30(12-10-24)13-11-25/h6,8,14-15,17,21H,5,7,9-13,26H2,1-4H3,(H,28,31)
InChIKeyWNQQOCJCZIMRFX-UHFFFAOYSA-N
XLogP2.82
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-3-methylbutanoyl)amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
The IUPAC name of ethyl 2-[(2-amino-3-methylbutanoyl)amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate (CID 175540911) is ethyl 2-[(2-amino-3-methylbutanoyl)amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate.
What is the SMILES notation for ethyl 2-[(2-amino-3-methylbutanoyl)amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
The canonical SMILES for ethyl 2-[(2-amino-3-methylbutanoyl)amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate is CCOC(=O)C(CCc1nc2cc(N(CCCl)CCCl)ccc2n1C)NC(=O)C(N)C(C)C.
What is the InChIKey of ethyl 2-[(2-amino-3-methylbutanoyl)amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
The InChIKey is WNQQOCJCZIMRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35Cl2N5O3/c1-5-33-23(32)17(28-22(31)21(26)15(2)3)7-9-20-27-18-14-16(6-8-19(18)29(20)4)30(12-10-24)13-11-25/h6,8,14-15,17,21H,5,7,9-13,26H2,1-4H3,(H,28,31).
What are the key properties of ethyl 2-[(2-amino-3-methylbutanoyl)amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
ethyl 2-[(2-amino-3-methylbutanoyl)amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate has a molecular weight of 500.47 g/mol, XLogP of 2.82, 13 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]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate is sourced from PubChem (CID 175540911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).