tert-butyl 2-[[2-amino-6-(tert-butylamino)hexanoyl]amino]-6-[4-[4-(2-methylpropyl)phenyl]butanoylamino]hexanoate;ethane;formic acid

C37H68N4O6 — CID 176691701

IUPACtert-butyl 2-[[2-amino-6-(tert-butylamino)hexanoyl]amino]-6-[4-[4-(2-methylpropyl)phenyl]butanoylamino]hexanoate;ethane;formic acid
SMILESCC.CC(C)Cc1ccc(CCCC(=O)NCCCCC(NC(=O)C(N)CCCCNC(C)(C)C)C(=O)OC(C)(C)C)cc1.O=CO
InChIInChI=1S/C34H60N4O4.C2H6.CH2O2/c1-25(2)24-27-20-18-26(19-21-27)14-13-17-30(39)36-22-11-10-16-29(32(41)42-34(6,7)8)38-31(40)28(35)15-9-12-23-37-33(3,4)5;1-2;2-1-3/h18-21,25,28-29,37H,9-17,22-24,35H2,1-8H3,(H,36,39)(H,38,40);1-2H3;1H,(H,2,3)
InChIKeyVJNUUTVSKKIUSN-UHFFFAOYSA-N
MW664.97 g/mol
LogP5.93
Rot. Bonds19

About tert-butyl 2-[[2-amino-6-(tert-butylamino)hexanoyl]amino]-6-[4-[4-(2-methylpropyl)phenyl]butanoylamino]hexanoate;ethane;formic acid

tert-butyl 2-[[2-amino-6-(tert-butylamino)hexanoyl]amino]-6-[4-[4-(2-methylpropyl)phenyl]butanoylamino]hexanoate;ethane;formic acid (PubChem CID 176691701) has the molecular formula C37H68N4O6 and a molecular weight of 664.97 g/mol. Its IUPAC name is tert-butyl 2-[[2-amino-6-(tert-butylamino)hexanoyl]amino]-6-[4-[4-(2-methylpropyl)phenyl]butanoylamino]hexanoate;ethane;formic acid.

Molecular Properties

Compound Nametert-butyl 2-[[2-amino-6-(tert-butylamino)hexanoyl]amino]-6-[4-[4-(2-methylpropyl)phenyl]butanoylamino]hexanoate;ethane;formic acid
PubChem CID176691701
Molecular FormulaC37H68N4O6
Molecular Weight664.97 g/mol
Exact Mass664.51
IUPAC Nametert-butyl 2-[[2-amino-6-(tert-butylamino)hexanoyl]amino]-6-[4-[4-(2-methylpropyl)phenyl]butanoylamino]hexanoate;ethane;formic acid
SMILESCC.CC(C)Cc1ccc(CCCC(=O)NCCCCC(NC(=O)C(N)CCCCNC(C)(C)C)C(=O)OC(C)(C)C)cc1.O=CO
InChIInChI=1S/C34H60N4O4.C2H6.CH2O2/c1-25(2)24-27-20-18-26(19-21-27)14-13-17-30(39)36-22-11-10-16-29(32(41)42-34(6,7)8)38-31(40)28(35)15-9-12-23-37-33(3,4)5;1-2;2-1-3/h18-21,25,28-29,37H,9-17,22-24,35H2,1-8H3,(H,36,39)(H,38,40);1-2H3;1H,(H,2,3)
InChIKeyVJNUUTVSKKIUSN-UHFFFAOYSA-N
XLogP5.93
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.97
LogP ≤ 55.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate
CID 139557098
4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
CID 174055126
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate
CID 140828337
2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 155235911
tert-butyl N-[5-amino-6-[[1-[[1-[6-(dodecanoylamino)hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 166082007
ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508
(2S)-2-amino-6-[6-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid
CID 177135848
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate
CID 169158828
5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid
CID 170690385
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 175819013
tert-butyl N-[5-formamido-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[4-(4-methylphenyl)butanoylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate
CID 176691727

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-amino-6-(tert-butylamino)hexanoyl]amino]-6-[4-[4-(2-methylpropyl)phenyl]butanoylamino]hexanoate;ethane;formic acid?
The IUPAC name of tert-butyl 2-[[2-amino-6-(tert-butylamino)hexanoyl]amino]-6-[4-[4-(2-methylpropyl)phenyl]butanoylamino]hexanoate;ethane;formic acid (CID 176691701) is tert-butyl 2-[[2-amino-6-(tert-butylamino)hexanoyl]amino]-6-[4-[4-(2-methylpropyl)phenyl]butanoylamino]hexanoate;ethane;formic acid.
What is the SMILES notation for tert-butyl 2-[[2-amino-6-(tert-butylamino)hexanoyl]amino]-6-[4-[4-(2-methylpropyl)phenyl]butanoylamino]hexanoate;ethane;formic acid?
The canonical SMILES for tert-butyl 2-[[2-amino-6-(tert-butylamino)hexanoyl]amino]-6-[4-[4-(2-methylpropyl)phenyl]butanoylamino]hexanoate;ethane;formic acid is CC.CC(C)Cc1ccc(CCCC(=O)NCCCCC(NC(=O)C(N)CCCCNC(C)(C)C)C(=O)OC(C)(C)C)cc1.O=CO.
What is the InChIKey of tert-butyl 2-[[2-amino-6-(tert-butylamino)hexanoyl]amino]-6-[4-[4-(2-methylpropyl)phenyl]butanoylamino]hexanoate;ethane;formic acid?
The InChIKey is VJNUUTVSKKIUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N4O4.C2H6.CH2O2/c1-25(2)24-27-20-18-26(19-21-27)14-13-17-30(39)36-22-11-10-16-29(32(41)42-34(6,7)8)38-31(40)28(35)15-9-12-23-37-33(3,4)5;1-2;2-1-3/h18-21,25,28-29,37H,9-17,22-24,35H2,1-8H3,(H,36,39)(H,38,40);1-2H3;1H,(H,2,3).
What are the key properties of tert-butyl 2-[[2-amino-6-(tert-butylamino)hexanoyl]amino]-6-[4-[4-(2-methylpropyl)phenyl]butanoylamino]hexanoate;ethane;formic acid?
tert-butyl 2-[[2-amino-6-(tert-butylamino)hexanoyl]amino]-6-[4-[4-(2-methylpropyl)phenyl]butanoylamino]hexanoate;ethane;formic acid has a molecular weight of 664.97 g/mol, XLogP of 5.93, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-amino-6-(tert-butylamino)hexanoyl]amino]-6-[4-[4-(2-methylpropyl)phenyl]butanoylamino]hexanoate;ethane;formic acid is sourced from PubChem (CID 176691701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).