2-amino-6-[[6-[3-(dimethylamino)propyl-[3-[3-[ethyl-[3-(4-methylphenyl)propanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-6-oxohexanoyl]amino]hexanoic acid

C39H69N5O6 — CID 177240022

IUPAC2-amino-6-[[6-[3-(dimethylamino)propyl-[3-[3-[ethyl-[3-(4-methylphenyl)propanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-6-oxohexanoyl]amino]hexanoic acid
SMILESCCN(CC(C)(C)COCC(C)(C)CN(CCCN(C)C)C(=O)CCCCC(=O)NCCCCC(N)C(=O)O)C(=O)CCc1ccc(C)cc1
InChIInChI=1S/C39H69N5O6/c1-9-43(36(47)23-22-32-20-18-31(2)19-21-32)27-38(3,4)29-50-30-39(5,6)28-44(26-14-25-42(7)8)35(46)17-11-10-16-34(45)41-24-13-12-15-33(40)37(48)49/h18-21,33H,9-17,22-30,40H2,1-8H3,(H,41,45)(H,48,49)
InChIKeyKRPHKDMIVJWTMG-UHFFFAOYSA-N
MW704.01 g/mol
LogP4.88
Rot. Bonds27

About 2-amino-6-[[6-[3-(dimethylamino)propyl-[3-[3-[ethyl-[3-(4-methylphenyl)propanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-6-oxohexanoyl]amino]hexanoic acid

2-amino-6-[[6-[3-(dimethylamino)propyl-[3-[3-[ethyl-[3-(4-methylphenyl)propanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-6-oxohexanoyl]amino]hexanoic acid (PubChem CID 177240022) has the molecular formula C39H69N5O6 and a molecular weight of 704.01 g/mol. Its IUPAC name is 2-amino-6-[[6-[3-(dimethylamino)propyl-[3-[3-[ethyl-[3-(4-methylphenyl)propanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-6-oxohexanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[[6-[3-(dimethylamino)propyl-[3-[3-[ethyl-[3-(4-methylphenyl)propanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-6-oxohexanoyl]amino]hexanoic acid
PubChem CID177240022
Molecular FormulaC39H69N5O6
Molecular Weight704.01 g/mol
Exact Mass703.52
IUPAC Name2-amino-6-[[6-[3-(dimethylamino)propyl-[3-[3-[ethyl-[3-(4-methylphenyl)propanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-6-oxohexanoyl]amino]hexanoic acid
SMILESCCN(CC(C)(C)COCC(C)(C)CN(CCCN(C)C)C(=O)CCCCC(=O)NCCCCC(N)C(=O)O)C(=O)CCc1ccc(C)cc1
InChIInChI=1S/C39H69N5O6/c1-9-43(36(47)23-22-32-20-18-31(2)19-21-32)27-38(3,4)29-50-30-39(5,6)28-44(26-14-25-42(7)8)35(46)17-11-10-16-34(45)41-24-13-12-15-33(40)37(48)49/h18-21,33H,9-17,22-30,40H2,1-8H3,(H,41,45)(H,48,49)
InChIKeyKRPHKDMIVJWTMG-UHFFFAOYSA-N
XLogP4.88
TPSA145.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.01
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-6-[[6-[3-(dimethylamino)propyl-[3-[3-[ethyl-[3-(4-methylphenyl)propanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-6-oxohexanoyl]amino]hexanoic acid with MolForge

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Related Compounds

N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)propanamide
CID 110755343
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508
(2R)-2-amino-7-(4-methylphenyl)heptanoic acid
CID 155670069
2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[3-[ethyl-[3-[3-[ethyl(6-methylheptanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-3-oxopropyl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177239878
2-amino-5-[3-(dimethylamino)propanoylamino]pentanoic acid
CID 87358436
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)acetamide
CID 4080384
7-[3-(4-methylphenyl)propanoylamino]heptanoic acid
CID 43359020
18-[[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-(carboxymethyl)amino]-18-oxooctadecanoic acid
CID 129288259
N-(3-amino-5-sulfanylpentyl)-4-(4-methylphenyl)butanamide
CID 168749214

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[6-[3-(dimethylamino)propyl-[3-[3-[ethyl-[3-(4-methylphenyl)propanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-6-oxohexanoyl]amino]hexanoic acid?
The IUPAC name of 2-amino-6-[[6-[3-(dimethylamino)propyl-[3-[3-[ethyl-[3-(4-methylphenyl)propanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-6-oxohexanoyl]amino]hexanoic acid (CID 177240022) is 2-amino-6-[[6-[3-(dimethylamino)propyl-[3-[3-[ethyl-[3-(4-methylphenyl)propanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-6-oxohexanoyl]amino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[[6-[3-(dimethylamino)propyl-[3-[3-[ethyl-[3-(4-methylphenyl)propanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-6-oxohexanoyl]amino]hexanoic acid?
The canonical SMILES for 2-amino-6-[[6-[3-(dimethylamino)propyl-[3-[3-[ethyl-[3-(4-methylphenyl)propanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-6-oxohexanoyl]amino]hexanoic acid is CCN(CC(C)(C)COCC(C)(C)CN(CCCN(C)C)C(=O)CCCCC(=O)NCCCCC(N)C(=O)O)C(=O)CCc1ccc(C)cc1.
What is the InChIKey of 2-amino-6-[[6-[3-(dimethylamino)propyl-[3-[3-[ethyl-[3-(4-methylphenyl)propanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-6-oxohexanoyl]amino]hexanoic acid?
The InChIKey is KRPHKDMIVJWTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H69N5O6/c1-9-43(36(47)23-22-32-20-18-31(2)19-21-32)27-38(3,4)29-50-30-39(5,6)28-44(26-14-25-42(7)8)35(46)17-11-10-16-34(45)41-24-13-12-15-33(40)37(48)49/h18-21,33H,9-17,22-30,40H2,1-8H3,(H,41,45)(H,48,49).
What are the key properties of 2-amino-6-[[6-[3-(dimethylamino)propyl-[3-[3-[ethyl-[3-(4-methylphenyl)propanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-6-oxohexanoyl]amino]hexanoic acid?
2-amino-6-[[6-[3-(dimethylamino)propyl-[3-[3-[ethyl-[3-(4-methylphenyl)propanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-6-oxohexanoyl]amino]hexanoic acid has a molecular weight of 704.01 g/mol, XLogP of 4.88, 27 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[6-[3-(dimethylamino)propyl-[3-[3-[ethyl-[3-(4-methylphenyl)propanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-6-oxohexanoyl]amino]hexanoic acid is sourced from PubChem (CID 177240022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).