(2S)-2-(hexanoylamino)-7-[[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl]heptanamide

C36H71N3O7 — CID 170966672

IUPAC(2S)-2-(hexanoylamino)-7-[[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl]heptanamide
SMILESCCCCCC(=O)N[C@@H](CCCCCNC(=O)CC(C)(C)COCC(C)(C)COC)C(=O)NCC(C)(C)COCC(C)(C)COC
InChIInChI=1S/C36H71N3O7/c1-12-13-15-19-30(40)39-29(32(42)38-22-34(4,5)26-46-28-36(8,9)24-44-11)18-16-14-17-20-37-31(41)21-33(2,3)25-45-27-35(6,7)23-43-10/h29H,12-28H2,1-11H3,(H,37,41)(H,38,42)(H,39,40)/t29-/m0/s1
InChIKeyFGLHKXKNSGUWBL-LJAQVGFWSA-N
MW657.98 g/mol
LogP5.67
Rot. Bonds28

About (2S)-2-(hexanoylamino)-7-[[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl]heptanamide

(2S)-2-(hexanoylamino)-7-[[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl]heptanamide (PubChem CID 170966672) has the molecular formula C36H71N3O7 and a molecular weight of 657.98 g/mol. Its IUPAC name is (2S)-2-(hexanoylamino)-7-[[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl]heptanamide.

Molecular Properties

Compound Name(2S)-2-(hexanoylamino)-7-[[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl]heptanamide
PubChem CID170966672
Molecular FormulaC36H71N3O7
Molecular Weight657.98 g/mol
Exact Mass657.53
IUPAC Name(2S)-2-(hexanoylamino)-7-[[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl]heptanamide
SMILESCCCCCC(=O)N[C@@H](CCCCCNC(=O)CC(C)(C)COCC(C)(C)COC)C(=O)NCC(C)(C)COCC(C)(C)COC
InChIInChI=1S/C36H71N3O7/c1-12-13-15-19-30(40)39-29(32(42)38-22-34(4,5)26-46-28-36(8,9)24-44-11)18-16-14-17-20-37-31(41)21-33(2,3)25-45-27-35(6,7)23-43-10/h29H,12-28H2,1-11H3,(H,37,41)(H,38,42)(H,39,40)/t29-/m0/s1
InChIKeyFGLHKXKNSGUWBL-LJAQVGFWSA-N
XLogP5.67
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.98
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-(hexanoylamino)-7-[[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl]heptanamide with MolForge

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Related Compounds

N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890
ethane;N-[1-(3-methoxy-2,2-dimethylpropoxy)-2-methylpropan-2-yl]formamide;N-[5-(propanoylamino)pentyl]hexanamide
CID 170966754
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
CID 10010617
N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-oxo-1-(pentylamino)hexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 122633004
methyl (2S)-5-[[3-[4-[[3-[3-(hexadecanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 170014652
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
N-butyl-2,6-bis[(2-methoxyacetyl)amino]hexanamide
CID 159839160
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]hexanoate
CID 101257021
N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364007

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hexanoylamino)-7-[[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl]heptanamide?
The IUPAC name of (2S)-2-(hexanoylamino)-7-[[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl]heptanamide (CID 170966672) is (2S)-2-(hexanoylamino)-7-[[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl]heptanamide.
What is the SMILES notation for (2S)-2-(hexanoylamino)-7-[[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl]heptanamide?
The canonical SMILES for (2S)-2-(hexanoylamino)-7-[[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl]heptanamide is CCCCCC(=O)N[C@@H](CCCCCNC(=O)CC(C)(C)COCC(C)(C)COC)C(=O)NCC(C)(C)COCC(C)(C)COC.
What is the InChIKey of (2S)-2-(hexanoylamino)-7-[[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl]heptanamide?
The InChIKey is FGLHKXKNSGUWBL-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H71N3O7/c1-12-13-15-19-30(40)39-29(32(42)38-22-34(4,5)26-46-28-36(8,9)24-44-11)18-16-14-17-20-37-31(41)21-33(2,3)25-45-27-35(6,7)23-43-10/h29H,12-28H2,1-11H3,(H,37,41)(H,38,42)(H,39,40)/t29-/m0/s1.
What are the key properties of (2S)-2-(hexanoylamino)-7-[[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl]heptanamide?
(2S)-2-(hexanoylamino)-7-[[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl]heptanamide has a molecular weight of 657.98 g/mol, XLogP of 5.67, 28 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hexanoylamino)-7-[[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl]heptanamide is sourced from PubChem (CID 170966672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).