N-[2-[3-[2-[2-[2-[2-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N,2-dimethylbutanamide

C45H68F2N6O7S — CID 135224130

IUPACN-[2-[3-[2-[2-[2-[2-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N,2-dimethylbutanamide
SMILESCCC(C)C(=O)N(C)CCNC(=O)CCOCCOCCOCCOCCSCC(=O)N(CCCN)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C45H68F2N6O7S/c1-7-34(2)44(56)51(6)20-18-49-40(54)16-21-57-22-23-58-24-25-59-26-27-60-28-29-61-33-41(55)53(19-11-17-48)42(45(3,4)5)43-50-39(37-30-36(46)14-15-38(37)47)32-52(43)31-35-12-9-8-10-13-35/h8-10,12-15,30,32,34,42H,7,11,16-29,31,33,48H2,1-6H3,(H,49,54)
InChIKeyNMUGMOCTYUGACT-UHFFFAOYSA-N
MW875.14 g/mol
LogP5.95
Rot. Bonds30

About N-[2-[3-[2-[2-[2-[2-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N,2-dimethylbutanamide

N-[2-[3-[2-[2-[2-[2-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N,2-dimethylbutanamide (PubChem CID 135224130) has the molecular formula C45H68F2N6O7S and a molecular weight of 875.14 g/mol. Its IUPAC name is N-[2-[3-[2-[2-[2-[2-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-[3-[2-[2-[2-[2-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N,2-dimethylbutanamide
PubChem CID135224130
Molecular FormulaC45H68F2N6O7S
Molecular Weight875.14 g/mol
Exact Mass874.48
IUPAC NameN-[2-[3-[2-[2-[2-[2-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N,2-dimethylbutanamide
SMILESCCC(C)C(=O)N(C)CCNC(=O)CCOCCOCCOCCOCCSCC(=O)N(CCCN)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C45H68F2N6O7S/c1-7-34(2)44(56)51(6)20-18-49-40(54)16-21-57-22-23-58-24-25-59-26-27-60-28-29-61-33-41(55)53(19-11-17-48)42(45(3,4)5)43-50-39(37-30-36(46)14-15-38(37)47)32-52(43)31-35-12-9-8-10-13-35/h8-10,12-15,30,32,34,42H,7,11,16-29,31,33,48H2,1-6H3,(H,49,54)
InChIKeyNMUGMOCTYUGACT-UHFFFAOYSA-N
XLogP5.95
TPSA150.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.14
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[3-[2-[2-[2-[2-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N,2-dimethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[2-[2-[2-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N,2-dimethylbutanamide?
The IUPAC name of N-[2-[3-[2-[2-[2-[2-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N,2-dimethylbutanamide (CID 135224130) is N-[2-[3-[2-[2-[2-[2-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N,2-dimethylbutanamide.
What is the SMILES notation for N-[2-[3-[2-[2-[2-[2-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N,2-dimethylbutanamide?
The canonical SMILES for N-[2-[3-[2-[2-[2-[2-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N,2-dimethylbutanamide is CCC(C)C(=O)N(C)CCNC(=O)CCOCCOCCOCCOCCSCC(=O)N(CCCN)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of N-[2-[3-[2-[2-[2-[2-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N,2-dimethylbutanamide?
The InChIKey is NMUGMOCTYUGACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H68F2N6O7S/c1-7-34(2)44(56)51(6)20-18-49-40(54)16-21-57-22-23-58-24-25-59-26-27-60-28-29-61-33-41(55)53(19-11-17-48)42(45(3,4)5)43-50-39(37-30-36(46)14-15-38(37)47)32-52(43)31-35-12-9-8-10-13-35/h8-10,12-15,30,32,34,42H,7,11,16-29,31,33,48H2,1-6H3,(H,49,54).
What are the key properties of N-[2-[3-[2-[2-[2-[2-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N,2-dimethylbutanamide?
N-[2-[3-[2-[2-[2-[2-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N,2-dimethylbutanamide has a molecular weight of 875.14 g/mol, XLogP of 5.95, 30 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-[2-[2-[2-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N,2-dimethylbutanamide is sourced from PubChem (CID 135224130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).