(1R,3R,4S)-3-[1-acetamido-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid

C13H19F3N4O6 — CID 16728129

IUPAC(1R,3R,4S)-3-[1-acetamido-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid
SMILESCC(=O)NC(COC(=O)C(F)(F)F)[C@H]1C[C@](O)(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C13H19F3N4O6/c1-5(21)19-8(4-26-10(24)13(14,15)16)6-2-12(25,9(22)23)3-7(6)20-11(17)18/h6-8,25H,2-4H2,1H3,(H,19,21)(H,22,23)(H4,17,18,20)/t6-,7-,8?,12+/m0/s1
InChIKeyNHRGJDPJEDPERI-HQTAMEHYSA-N
MW384.31 g/mol
LogP-1.54
Rot. Bonds6

About (1R,3R,4S)-3-[1-acetamido-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid

(1R,3R,4S)-3-[1-acetamido-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid (PubChem CID 16728129) has the molecular formula C13H19F3N4O6 and a molecular weight of 384.31 g/mol. Its IUPAC name is (1R,3R,4S)-3-[1-acetamido-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4S)-3-[1-acetamido-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid
PubChem CID16728129
Molecular FormulaC13H19F3N4O6
Molecular Weight384.31 g/mol
Exact Mass384.13
IUPAC Name(1R,3R,4S)-3-[1-acetamido-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid
SMILESCC(=O)NC(COC(=O)C(F)(F)F)[C@H]1C[C@](O)(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C13H19F3N4O6/c1-5(21)19-8(4-26-10(24)13(14,15)16)6-2-12(25,9(22)23)3-7(6)20-11(17)18/h6-8,25H,2-4H2,1H3,(H,19,21)(H,22,23)(H4,17,18,20)/t6-,7-,8?,12+/m0/s1
InChIKeyNHRGJDPJEDPERI-HQTAMEHYSA-N
XLogP-1.54
TPSA177.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 5-1.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,4S)-3-[(1R)-1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid
CID 11451168
methyl (1S)-3-[1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylate
CID 59897247
(1S,3S,4S)-3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxylic acid
CID 59897221
3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxylic acid
CID 118492941
(1R,3R,4R)-3-[(1S)-1-acetamidopentyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 15956568
(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid
CID 141315781
[2-amino-4-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate
CID 134231746
(1R,2R,3R,4S)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 15954391
cis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 56603762
(3R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 129317861
4-acetamido-1,3-dihydroxy-5-[(1R,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid
CID 22489713
(1R,3S,4S,5S)-4-acetamido-1,3-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid
CID 11869065

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-3-[1-acetamido-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid?
The IUPAC name of (1R,3R,4S)-3-[1-acetamido-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid (CID 16728129) is (1R,3R,4S)-3-[1-acetamido-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,3R,4S)-3-[1-acetamido-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,3R,4S)-3-[1-acetamido-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid is CC(=O)NC(COC(=O)C(F)(F)F)[C@H]1C[C@](O)(C(=O)O)C[C@@H]1N=C(N)N.
What is the InChIKey of (1R,3R,4S)-3-[1-acetamido-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid?
The InChIKey is NHRGJDPJEDPERI-HQTAMEHYSA-N. The full InChI is InChI=1S/C13H19F3N4O6/c1-5(21)19-8(4-26-10(24)13(14,15)16)6-2-12(25,9(22)23)3-7(6)20-11(17)18/h6-8,25H,2-4H2,1H3,(H,19,21)(H,22,23)(H4,17,18,20)/t6-,7-,8?,12+/m0/s1.
What are the key properties of (1R,3R,4S)-3-[1-acetamido-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid?
(1R,3R,4S)-3-[1-acetamido-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid has a molecular weight of 384.31 g/mol, XLogP of -1.54, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-3-[1-acetamido-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 16728129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).