(4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane

C21H44N4O4 — CID 157218068

IUPAC(4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane
SMILESC.CC(C)(C)C[C@@H](CCC(=O)O)C(=O)NCCCNC(=O)[C@H](CN)NC(C)(C)C
InChIInChI=1S/C20H40N4O4.CH4/c1-19(2,3)12-14(8-9-16(25)26)17(27)22-10-7-11-23-18(28)15(13-21)24-20(4,5)6;/h14-15,24H,7-13,21H2,1-6H3,(H,22,27)(H,23,28)(H,25,26);1H4/t14-,15+;/m1./s1
InChIKeyASQQHKNTXJKQBP-LIOBNPLQSA-N
MW416.61 g/mol
LogP1.88
Rot. Bonds12

About (4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane

(4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane (PubChem CID 157218068) has the molecular formula C21H44N4O4 and a molecular weight of 416.61 g/mol. Its IUPAC name is (4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane.

Molecular Properties

Compound Name(4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane
PubChem CID157218068
Molecular FormulaC21H44N4O4
Molecular Weight416.61 g/mol
Exact Mass416.34
IUPAC Name(4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane
SMILESC.CC(C)(C)C[C@@H](CCC(=O)O)C(=O)NCCCNC(=O)[C@H](CN)NC(C)(C)C
InChIInChI=1S/C20H40N4O4.CH4/c1-19(2,3)12-14(8-9-16(25)26)17(27)22-10-7-11-23-18(28)15(13-21)24-20(4,5)6;/h14-15,24H,7-13,21H2,1-6H3,(H,22,27)(H,23,28)(H,25,26);1H4/t14-,15+;/m1./s1
InChIKeyASQQHKNTXJKQBP-LIOBNPLQSA-N
XLogP1.88
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane with MolForge

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Related Compounds

(4R)-4-[[5-(tert-butylamino)-4-oxopentyl]carbamoyl]-6,6-dimethylheptanoic acid;methane
CID 160891226
4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid
CID 107471722
3-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]propanoic acid
CID 107471719
5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid
CID 123412371
2-(aminomethyl)-4,4-dimethyl-N-(4-methylpentyl)pentanamide
CID 107471697
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid
CID 54041640
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid;hydrochloride
CID 164588662
(4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane
CID 144903460
2-(aminomethyl)-N-[3-(diethylamino)propyl]-4,4-dimethylpentanamide
CID 107471013
N-[1-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-6-[2,6-bis(tert-butylamino)hexanoylamino]-1-oxohexan-2-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide
CID 149439647
(3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid
CID 162074248
4-(2,3-diaminopropanoylamino)butanoic acid
CID 123677811

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane?
The IUPAC name of (4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane (CID 157218068) is (4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane.
What is the SMILES notation for (4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane?
The canonical SMILES for (4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane is C.CC(C)(C)C[C@@H](CCC(=O)O)C(=O)NCCCNC(=O)[C@H](CN)NC(C)(C)C.
What is the InChIKey of (4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane?
The InChIKey is ASQQHKNTXJKQBP-LIOBNPLQSA-N. The full InChI is InChI=1S/C20H40N4O4.CH4/c1-19(2,3)12-14(8-9-16(25)26)17(27)22-10-7-11-23-18(28)15(13-21)24-20(4,5)6;/h14-15,24H,7-13,21H2,1-6H3,(H,22,27)(H,23,28)(H,25,26);1H4/t14-,15+;/m1./s1.
What are the key properties of (4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane?
(4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane has a molecular weight of 416.61 g/mol, XLogP of 1.88, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane is sourced from PubChem (CID 157218068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).