N-[(3S)-6-(diaminomethylamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide

C15H26F6N4O4 — CID 155140249

IUPACN-[(3S)-6-(diaminomethylamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
SMILESCOC(C)(C)C(=O)N[C@@H](CCCNC(N)N)C(=O)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H26F6N4O4/c1-13(2,28-3)11(27)25-8(5-4-6-24-12(22)23)9(26)7-29-10(14(16,17)18)15(19,20)21/h8,10,12,24H,4-7,22-23H2,1-3H3,(H,25,27)/t8-/m0/s1
InChIKeyVQVDQGAXLPDYCW-QMMMGPOBSA-N
MW440.39 g/mol
LogP0.55
Rot. Bonds12

About N-[(3S)-6-(diaminomethylamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide

N-[(3S)-6-(diaminomethylamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide (PubChem CID 155140249) has the molecular formula C15H26F6N4O4 and a molecular weight of 440.39 g/mol. Its IUPAC name is N-[(3S)-6-(diaminomethylamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3S)-6-(diaminomethylamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
PubChem CID155140249
Molecular FormulaC15H26F6N4O4
Molecular Weight440.39 g/mol
Exact Mass440.19
IUPAC NameN-[(3S)-6-(diaminomethylamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
SMILESCOC(C)(C)C(=O)N[C@@H](CCCNC(N)N)C(=O)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H26F6N4O4/c1-13(2,28-3)11(27)25-8(5-4-6-24-12(22)23)9(26)7-29-10(14(16,17)18)15(19,20)21/h8,10,12,24H,4-7,22-23H2,1-3H3,(H,25,27)/t8-/m0/s1
InChIKeyVQVDQGAXLPDYCW-QMMMGPOBSA-N
XLogP0.55
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
CID 155128789
[4-[iodosyl(oxido)amino]phenyl]methyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate
CID 155698913
2-acetamido-N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]acetamide
CID 155698909
N-[(3S)-6-(diaminomethylideneamino)-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
CID 155128785
tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate
CID 134356816
5-(diaminomethylamino)-2-(methylamino)pentanoic acid
CID 134576168
chloro (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,1-diiodoethene;methane;methyl (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 164987066
(2S)-4-methoxy-2-[(2-methoxy-2-methylpropanoyl)amino]-4-oxobutanoic acid
CID 103018649
N-(1-amino-4,4-dimethylpentan-3-yl)-2-methoxy-2-methylpropanamide
CID 106357251
tert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate
CID 118228805
N-[(3S)-6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide
CID 155128781
(5S)-5-amino-8-(diaminomethylamino)octane-2,4-dione
CID 89257101

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6-(diaminomethylamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?
The IUPAC name of N-[(3S)-6-(diaminomethylamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide (CID 155140249) is N-[(3S)-6-(diaminomethylamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide.
What is the SMILES notation for N-[(3S)-6-(diaminomethylamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?
The canonical SMILES for N-[(3S)-6-(diaminomethylamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide is COC(C)(C)C(=O)N[C@@H](CCCNC(N)N)C(=O)COC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[(3S)-6-(diaminomethylamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?
The InChIKey is VQVDQGAXLPDYCW-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H26F6N4O4/c1-13(2,28-3)11(27)25-8(5-4-6-24-12(22)23)9(26)7-29-10(14(16,17)18)15(19,20)21/h8,10,12,24H,4-7,22-23H2,1-3H3,(H,25,27)/t8-/m0/s1.
What are the key properties of N-[(3S)-6-(diaminomethylamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?
N-[(3S)-6-(diaminomethylamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide has a molecular weight of 440.39 g/mol, XLogP of 0.55, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6-(diaminomethylamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide is sourced from PubChem (CID 155140249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).