6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide

C33H39Cl3N6O4 — CID 59450464

IUPAC6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide
SMILESNCCCCC(NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(N)Cc1ccc(Cl)cc1)C(N)=O
InChIInChI=1S/C33H39Cl3N6O4/c34-23-10-4-20(5-11-23)17-26(38)31(44)41-28(18-21-6-12-24(35)13-7-21)33(46)42-29(19-22-8-14-25(36)15-9-22)32(45)40-27(30(39)43)3-1-2-16-37/h4-15,26-29H,1-3,16-19,37-38H2,(H2,39,43)(H,40,45)(H,41,44)(H,42,46)
InChIKeyIJAWIOMTGZZQTL-UHFFFAOYSA-N
MW690.07 g/mol
LogP3.07
Rot. Bonds17

About 6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide

6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide (PubChem CID 59450464) has the molecular formula C33H39Cl3N6O4 and a molecular weight of 690.07 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide.

Molecular Properties

Compound Name6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide
PubChem CID59450464
Molecular FormulaC33H39Cl3N6O4
Molecular Weight690.07 g/mol
Exact Mass688.21
IUPAC Name6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide
SMILESNCCCCC(NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(N)Cc1ccc(Cl)cc1)C(N)=O
InChIInChI=1S/C33H39Cl3N6O4/c34-23-10-4-20(5-11-23)17-26(38)31(44)41-28(18-21-6-12-24(35)13-7-21)33(46)42-29(19-22-8-14-25(36)15-9-22)32(45)40-27(30(39)43)3-1-2-16-37/h4-15,26-29H,1-3,16-19,37-38H2,(H2,39,43)(H,40,45)(H,41,44)(H,42,46)
InChIKeyIJAWIOMTGZZQTL-UHFFFAOYSA-N
XLogP3.07
TPSA182.43 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.07
LogP ≤ 53.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide with MolForge

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Related Compounds

(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 175737428
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 132566007
4-[(2S)-2-amino-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]benzamide
CID 11388094
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 175978813
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175735177
(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 10159199
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide
CID 164614909
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanediamide
CID 138602979
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
CID 102601126
(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 145458578

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide?
The IUPAC name of 6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide (CID 59450464) is 6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide.
What is the SMILES notation for 6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide?
The canonical SMILES for 6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide is NCCCCC(NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(N)Cc1ccc(Cl)cc1)C(N)=O.
What is the InChIKey of 6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide?
The InChIKey is IJAWIOMTGZZQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl3N6O4/c34-23-10-4-20(5-11-23)17-26(38)31(44)41-28(18-21-6-12-24(35)13-7-21)33(46)42-29(19-22-8-14-25(36)15-9-22)32(45)40-27(30(39)43)3-1-2-16-37/h4-15,26-29H,1-3,16-19,37-38H2,(H2,39,43)(H,40,45)(H,41,44)(H,42,46).
What are the key properties of 6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide?
6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide has a molecular weight of 690.07 g/mol, XLogP of 3.07, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide is sourced from PubChem (CID 59450464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).