(2S)-6-[[3,5-bis[(dimethylamino)methyl]benzoyl]amino]-2-(2,2-dimethylpropanoylamino)hexanoic acid

C24H40N4O4 — CID 101191520

IUPAC(2S)-6-[[3,5-bis[(dimethylamino)methyl]benzoyl]amino]-2-(2,2-dimethylpropanoylamino)hexanoic acid
SMILESCN(C)Cc1cc(CN(C)C)cc(C(=O)NCCCC[C@H](NC(=O)C(C)(C)C)C(=O)O)c1
InChIInChI=1S/C24H40N4O4/c1-24(2,3)23(32)26-20(22(30)31)10-8-9-11-25-21(29)19-13-17(15-27(4)5)12-18(14-19)16-28(6)7/h12-14,20H,8-11,15-16H2,1-7H3,(H,25,29)(H,26,32)(H,30,31)/t20-/m0/s1
InChIKeyFPZHWXDBJXVQHU-FQEVSTJZSA-N
MW448.61 g/mol
LogP2.33
Rot. Bonds12

About (2S)-6-[[3,5-bis[(dimethylamino)methyl]benzoyl]amino]-2-(2,2-dimethylpropanoylamino)hexanoic acid

(2S)-6-[[3,5-bis[(dimethylamino)methyl]benzoyl]amino]-2-(2,2-dimethylpropanoylamino)hexanoic acid (PubChem CID 101191520) has the molecular formula C24H40N4O4 and a molecular weight of 448.61 g/mol. Its IUPAC name is (2S)-6-[[3,5-bis[(dimethylamino)methyl]benzoyl]amino]-2-(2,2-dimethylpropanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[3,5-bis[(dimethylamino)methyl]benzoyl]amino]-2-(2,2-dimethylpropanoylamino)hexanoic acid
PubChem CID101191520
Molecular FormulaC24H40N4O4
Molecular Weight448.61 g/mol
Exact Mass448.30
IUPAC Name(2S)-6-[[3,5-bis[(dimethylamino)methyl]benzoyl]amino]-2-(2,2-dimethylpropanoylamino)hexanoic acid
SMILESCN(C)Cc1cc(CN(C)C)cc(C(=O)NCCCC[C@H](NC(=O)C(C)(C)C)C(=O)O)c1
InChIInChI=1S/C24H40N4O4/c1-24(2,3)23(32)26-20(22(30)31)10-8-9-11-25-21(29)19-13-17(15-27(4)5)12-18(14-19)16-28(6)7/h12-14,20H,8-11,15-16H2,1-7H3,(H,25,29)(H,26,32)(H,30,31)/t20-/m0/s1
InChIKeyFPZHWXDBJXVQHU-FQEVSTJZSA-N
XLogP2.33
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 142787581
(2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid
CID 120614154
2,5-bis[(3,4,5-trihydroxybenzoyl)amino]pentanoic acid
CID 15957861
(2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 87334104
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
3-[[(5S)-5-carboxyhexyl]carbamoyl]-5-(18-carboxy-2-oxooctadecyl)benzoic acid
CID 58079482
(2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid
CID 107144381
(2S)-5-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-[(5-hydroxy-2,2,4,4-tetramethylpentanoyl)amino]-5-oxopentanoic acid
CID 143937270
2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoic acid
CID 71617928
5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid
CID 107971700
(2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid
CID 14503337
N-(3-aminopropyl)-3-[(dimethylamino)methyl]benzamide
CID 84613738

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[3,5-bis[(dimethylamino)methyl]benzoyl]amino]-2-(2,2-dimethylpropanoylamino)hexanoic acid?
The IUPAC name of (2S)-6-[[3,5-bis[(dimethylamino)methyl]benzoyl]amino]-2-(2,2-dimethylpropanoylamino)hexanoic acid (CID 101191520) is (2S)-6-[[3,5-bis[(dimethylamino)methyl]benzoyl]amino]-2-(2,2-dimethylpropanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-[[3,5-bis[(dimethylamino)methyl]benzoyl]amino]-2-(2,2-dimethylpropanoylamino)hexanoic acid?
The canonical SMILES for (2S)-6-[[3,5-bis[(dimethylamino)methyl]benzoyl]amino]-2-(2,2-dimethylpropanoylamino)hexanoic acid is CN(C)Cc1cc(CN(C)C)cc(C(=O)NCCCC[C@H](NC(=O)C(C)(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-6-[[3,5-bis[(dimethylamino)methyl]benzoyl]amino]-2-(2,2-dimethylpropanoylamino)hexanoic acid?
The InChIKey is FPZHWXDBJXVQHU-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H40N4O4/c1-24(2,3)23(32)26-20(22(30)31)10-8-9-11-25-21(29)19-13-17(15-27(4)5)12-18(14-19)16-28(6)7/h12-14,20H,8-11,15-16H2,1-7H3,(H,25,29)(H,26,32)(H,30,31)/t20-/m0/s1.
What are the key properties of (2S)-6-[[3,5-bis[(dimethylamino)methyl]benzoyl]amino]-2-(2,2-dimethylpropanoylamino)hexanoic acid?
(2S)-6-[[3,5-bis[(dimethylamino)methyl]benzoyl]amino]-2-(2,2-dimethylpropanoylamino)hexanoic acid has a molecular weight of 448.61 g/mol, XLogP of 2.33, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[3,5-bis[(dimethylamino)methyl]benzoyl]amino]-2-(2,2-dimethylpropanoylamino)hexanoic acid is sourced from PubChem (CID 101191520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).