2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-(3-methoxypropanoylamino)hexanoic acid

C24H37Cl2N3O5 — CID 58078462

IUPAC2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-(3-methoxypropanoylamino)hexanoic acid
SMILESCOCCC(=O)NCCCCC(NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C24H37Cl2N3O5/c1-34-18-12-22(30)27-15-3-2-6-21(24(32)33)28-23(31)7-4-5-19-8-10-20(11-9-19)29(16-13-25)17-14-26/h8-11,21H,2-7,12-18H2,1H3,(H,27,30)(H,28,31)(H,32,33)
InChIKeyHNAAGMJYMDNHGB-UHFFFAOYSA-N
MW518.48 g/mol
LogP3.19
Rot. Bonds19

About 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-(3-methoxypropanoylamino)hexanoic acid

2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-(3-methoxypropanoylamino)hexanoic acid (PubChem CID 58078462) has the molecular formula C24H37Cl2N3O5 and a molecular weight of 518.48 g/mol. Its IUPAC name is 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-(3-methoxypropanoylamino)hexanoic acid.

Molecular Properties

Compound Name2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-(3-methoxypropanoylamino)hexanoic acid
PubChem CID58078462
Molecular FormulaC24H37Cl2N3O5
Molecular Weight518.48 g/mol
Exact Mass517.21
IUPAC Name2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-(3-methoxypropanoylamino)hexanoic acid
SMILESCOCCC(=O)NCCCCC(NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C24H37Cl2N3O5/c1-34-18-12-22(30)27-15-3-2-6-21(24(32)33)28-23(31)7-4-5-19-8-10-20(11-9-19)29(16-13-25)17-14-26/h8-11,21H,2-7,12-18H2,1H3,(H,27,30)(H,28,31)(H,32,33)
InChIKeyHNAAGMJYMDNHGB-UHFFFAOYSA-N
XLogP3.19
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid
CID 58107663
N-[6-[[6-amino-1-[[6-amino-1-[[1-amino-6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide
CID 20576114
6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
CID 177080541
[5-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid
CID 19388864
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
(2S)-6-[[(2S)-2,6-bis[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]hexanoyl]amino]-2-[[2-methoxy-6-methyl-4-[(10R,15S)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]hexanoic acid
CID 158479727
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
CID 163386296
(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(4,4-diphosphonobutanoylamino)propanoic acid
CID 11027877
ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508
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
[4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 19388860
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-(3-methoxypropanoylamino)hexanoic acid?
The IUPAC name of 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-(3-methoxypropanoylamino)hexanoic acid (CID 58078462) is 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-(3-methoxypropanoylamino)hexanoic acid.
What is the SMILES notation for 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-(3-methoxypropanoylamino)hexanoic acid?
The canonical SMILES for 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-(3-methoxypropanoylamino)hexanoic acid is COCCC(=O)NCCCCC(NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)O.
What is the InChIKey of 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-(3-methoxypropanoylamino)hexanoic acid?
The InChIKey is HNAAGMJYMDNHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37Cl2N3O5/c1-34-18-12-22(30)27-15-3-2-6-21(24(32)33)28-23(31)7-4-5-19-8-10-20(11-9-19)29(16-13-25)17-14-26/h8-11,21H,2-7,12-18H2,1H3,(H,27,30)(H,28,31)(H,32,33).
What are the key properties of 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-(3-methoxypropanoylamino)hexanoic acid?
2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-(3-methoxypropanoylamino)hexanoic acid has a molecular weight of 518.48 g/mol, XLogP of 3.19, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-(3-methoxypropanoylamino)hexanoic acid is sourced from PubChem (CID 58078462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).