3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-[[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoyl]amino]pentyl]benzamide

C47H58Cl4N6O4 — CID 11958333

IUPAC3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-[[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoyl]amino]pentyl]benzamide
SMILESO=C(CCCc1ccc(N(CCCl)CCCl)cc1)Nc1cccc(C(=O)NCCCCCNC(=O)c2cccc(NC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)c2)c1
InChIInChI=1S/C47H58Cl4N6O4/c48-24-30-56(31-25-49)42-20-16-36(17-21-42)8-4-14-44(58)54-40-12-6-10-38(34-40)46(60)52-28-2-1-3-29-53-47(61)39-11-7-13-41(35-39)55-45(59)15-5-9-37-18-22-43(23-19-37)57(32-26-50)33-27-51/h6-7,10-13,16-23,34-35H,1-5,8-9,14-15,24-33H2,(H,52,60)(H,53,61)(H,54,58)(H,55,59)
InChIKeyFVFSBIAJOVPVSO-UHFFFAOYSA-N
MW912.83 g/mol
LogP9.51
Rot. Bonds28

About 3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-[[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoyl]amino]pentyl]benzamide

3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-[[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoyl]amino]pentyl]benzamide (PubChem CID 11958333) has the molecular formula C47H58Cl4N6O4 and a molecular weight of 912.83 g/mol. Its IUPAC name is 3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-[[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoyl]amino]pentyl]benzamide.

Molecular Properties

Compound Name3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-[[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoyl]amino]pentyl]benzamide
PubChem CID11958333
Molecular FormulaC47H58Cl4N6O4
Molecular Weight912.83 g/mol
Exact Mass910.33
IUPAC Name3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-[[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoyl]amino]pentyl]benzamide
SMILESO=C(CCCc1ccc(N(CCCl)CCCl)cc1)Nc1cccc(C(=O)NCCCCCNC(=O)c2cccc(NC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)c2)c1
InChIInChI=1S/C47H58Cl4N6O4/c48-24-30-56(31-25-49)42-20-16-36(17-21-42)8-4-14-44(58)54-40-12-6-10-38(34-40)46(60)52-28-2-1-3-29-53-47(61)39-11-7-13-41(35-39)55-45(59)15-5-9-37-18-22-43(23-19-37)57(32-26-50)33-27-51/h6-7,10-13,16-23,34-35H,1-5,8-9,14-15,24-33H2,(H,52,60)(H,53,61)(H,54,58)(H,55,59)
InChIKeyFVFSBIAJOVPVSO-UHFFFAOYSA-N
XLogP9.51
TPSA122.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.83
LogP ≤ 59.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-[[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoyl]amino]pentyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide
CID 25018558
N-butyl-3-(heptanoylamino)benzamide
CID 54789148
3-[3-(4-aminophenyl)propanoylamino]-N-butylbenzamide
CID 54795409
3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide
CID 53319324
N,N'-bis[3-(benzylcarbamoyl)phenyl]nonanediamide
CID 43887216
3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide
CID 16889854
N,N'-bis[3-(diethylcarbamoyl)phenyl]decanediamide
CID 17194651
2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-(3-methoxypropanoylamino)hexanoic acid
CID 58078462
N-[3-[4-[bis(2-chloroethyl)amino]phenyl]propyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;hydrochloride
CID 70100934
3-(4-chlorobutanoylamino)-N-cyclohexylbenzamide
CID 17170672
N-(5-chloropentyl)-3-(dimethylamino)benzamide
CID 107321118
N-(2-aminoethyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride
CID 119384896

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-[[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoyl]amino]pentyl]benzamide?
The IUPAC name of 3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-[[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoyl]amino]pentyl]benzamide (CID 11958333) is 3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-[[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoyl]amino]pentyl]benzamide.
What is the SMILES notation for 3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-[[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoyl]amino]pentyl]benzamide?
The canonical SMILES for 3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-[[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoyl]amino]pentyl]benzamide is O=C(CCCc1ccc(N(CCCl)CCCl)cc1)Nc1cccc(C(=O)NCCCCCNC(=O)c2cccc(NC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)c2)c1.
What is the InChIKey of 3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-[[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoyl]amino]pentyl]benzamide?
The InChIKey is FVFSBIAJOVPVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58Cl4N6O4/c48-24-30-56(31-25-49)42-20-16-36(17-21-42)8-4-14-44(58)54-40-12-6-10-38(34-40)46(60)52-28-2-1-3-29-53-47(61)39-11-7-13-41(35-39)55-45(59)15-5-9-37-18-22-43(23-19-37)57(32-26-50)33-27-51/h6-7,10-13,16-23,34-35H,1-5,8-9,14-15,24-33H2,(H,52,60)(H,53,61)(H,54,58)(H,55,59).
What are the key properties of 3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-[[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoyl]amino]pentyl]benzamide?
3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-[[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoyl]amino]pentyl]benzamide has a molecular weight of 912.83 g/mol, XLogP of 9.51, 28 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-[[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoyl]amino]pentyl]benzamide is sourced from PubChem (CID 11958333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).