2-acetamido-N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]acetamide

C14H21F6N5O4 — CID 155698909

IUPAC2-acetamido-N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]acetamide
SMILESCC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H21F6N5O4/c1-7(26)24-5-10(28)25-8(3-2-4-23-12(21)22)9(27)6-29-11(13(15,16)17)14(18,19)20/h8,11H,2-6H2,1H3,(H,24,26)(H,25,28)(H4,21,22,23)
InChIKeyLVMQDTWPUGXHEH-UHFFFAOYSA-N
MW437.34 g/mol
LogP-0.26
Rot. Bonds11

About 2-acetamido-N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]acetamide

2-acetamido-N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]acetamide (PubChem CID 155698909) has the molecular formula C14H21F6N5O4 and a molecular weight of 437.34 g/mol. Its IUPAC name is 2-acetamido-N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]acetamide.

Molecular Properties

Compound Name2-acetamido-N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]acetamide
PubChem CID155698909
Molecular FormulaC14H21F6N5O4
Molecular Weight437.34 g/mol
Exact Mass437.15
IUPAC Name2-acetamido-N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]acetamide
SMILESCC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H21F6N5O4/c1-7(26)24-5-10(28)25-8(3-2-4-23-12(21)22)9(27)6-29-11(13(15,16)17)14(18,19)20/h8,11H,2-6H2,1H3,(H,24,26)(H,25,28)(H4,21,22,23)
InChIKeyLVMQDTWPUGXHEH-UHFFFAOYSA-N
XLogP-0.26
TPSA148.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide
CID 155128782
N-[(3S)-6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide
CID 155128781
2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 88953812
(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 88953814
2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide
CID 134188384
2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
CID 90824975
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
(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid
CID 175772240
(2S)-2-acetamido-N-[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
CID 101486041
(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175721919
2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxopentanoic acid
CID 178159241
2-acetamido-N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]acetamide
CID 166895104

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]acetamide?
The IUPAC name of 2-acetamido-N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]acetamide (CID 155698909) is 2-acetamido-N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]acetamide.
What is the SMILES notation for 2-acetamido-N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]acetamide?
The canonical SMILES for 2-acetamido-N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]acetamide is CC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)COC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-acetamido-N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]acetamide?
The InChIKey is LVMQDTWPUGXHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F6N5O4/c1-7(26)24-5-10(28)25-8(3-2-4-23-12(21)22)9(27)6-29-11(13(15,16)17)14(18,19)20/h8,11H,2-6H2,1H3,(H,24,26)(H,25,28)(H4,21,22,23).
What are the key properties of 2-acetamido-N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]acetamide?
2-acetamido-N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]acetamide has a molecular weight of 437.34 g/mol, XLogP of -0.26, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]acetamide is sourced from PubChem (CID 155698909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).